9U5

4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid

Created:	2017-07-12
Last modified:	2018-10-24

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1 entries where 9U5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	12

2D diagram of 9U5

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Chemical Component Summary
Name	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
Formula	C₂₃ H₂₃ N O₂
Molecular Weight	345.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C
Canonical SMILES	CACTVS	3.385	CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C
InChI	InChI	1.03	InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
InChIKey	InChI	1.03	HXWVRWZLWIKKOS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134821704
CCDC/CSD	HOTNAI

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