2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid

C34H29NO6 — CID 135031024

IUPAC2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
SMILESCCCCCCn1c2ccc(C(=O)c3ccccc3C(=O)O)cc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C34H29NO6/c1-2-3-4-9-18-35-29-16-14-21(31(36)23-10-5-7-12-25(23)33(38)39)19-27(29)28-20-22(15-17-30(28)35)32(37)24-11-6-8-13-26(24)34(40)41/h5-8,10-17,19-20H,2-4,9,18H2,1H3,(H,38,39)(H,40,41)
InChIKeyAEKTZZGYCHLSAS-UHFFFAOYSA-N
MW547.61 g/mol
LogP7.23
Rot. Bonds11

About 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid

2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid (PubChem CID 135031024) has the molecular formula C34H29NO6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
PubChem CID135031024
Molecular FormulaC34H29NO6
Molecular Weight547.61 g/mol
Exact Mass547.20
IUPAC Name2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
SMILESCCCCCCn1c2ccc(C(=O)c3ccccc3C(=O)O)cc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C34H29NO6/c1-2-3-4-9-18-35-29-16-14-21(31(36)23-10-5-7-12-25(23)33(38)39)19-27(29)28-20-22(15-17-30(28)35)32(37)24-11-6-8-13-26(24)34(40)41/h5-8,10-17,19-20H,2-4,9,18H2,1H3,(H,38,39)(H,40,41)
InChIKeyAEKTZZGYCHLSAS-UHFFFAOYSA-N
XLogP7.23
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
decane;phthalic acid
CID 158763790
[9-(6-bromohexyl)carbazol-3-yl]-phenylmethanone
CID 142738622
benzene;9-octylcarbazole
CID 175067369
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
(6-butyl-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 141217378
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid?
The IUPAC name of 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid (CID 135031024) is 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid?
The canonical SMILES for 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid is CCCCCCn1c2ccc(C(=O)c3ccccc3C(=O)O)cc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid?
The InChIKey is AEKTZZGYCHLSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO6/c1-2-3-4-9-18-35-29-16-14-21(31(36)23-10-5-7-12-25(23)33(38)39)19-27(29)28-20-22(15-17-30(28)35)32(37)24-11-6-8-13-26(24)34(40)41/h5-8,10-17,19-20H,2-4,9,18H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid?
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid has a molecular weight of 547.61 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid is sourced from PubChem (CID 135031024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).