VVS

2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

Created:	2014-05-22
Last modified:	2014-11-19

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1 entries where VVS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of VVS

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Chemical Component Summary
Name	2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
Systematic Name (OpenEye OEToolkits)	2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
Formula	C₂₂ H₃₀ N₄ O
Molecular Weight	366.5
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)CC(C)(C)C)Cn3ccnc3
SMILES	CACTVS	3.385	CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)Cn3ccnc3
Canonical SMILES	CACTVS	3.385	CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)Cn3ccnc3
InChI	InChI	1.03	InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKey	InChI	1.03	PCIJWPBOCDNTJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4208002
PubChem	73427242
ChEMBL	CHEMBL4208002

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