4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid

C39H37NO4 — CID 90067808

IUPAC4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid
SMILESCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C39H37NO4/c1-3-5-23-43-33-17-9-27(10-18-33)30-13-21-37-35(25-30)36-26-31(28-11-19-34(20-12-28)44-24-6-4-2)14-22-38(36)40(37)32-15-7-29(8-16-32)39(41)42/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,41,42)
InChIKeyTVFWQZXZJTWNPV-UHFFFAOYSA-N
MW583.73 g/mol
LogP10.17
Rot. Bonds12

About 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid

4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid (PubChem CID 90067808) has the molecular formula C39H37NO4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid
PubChem CID90067808
Molecular FormulaC39H37NO4
Molecular Weight583.73 g/mol
Exact Mass583.27
IUPAC Name4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid
SMILESCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C39H37NO4/c1-3-5-23-43-33-17-9-27(10-18-33)30-13-21-37-35(25-30)36-26-31(28-11-19-34(20-12-28)44-24-6-4-2)14-22-38(36)40(37)32-15-7-29(8-16-32)39(41)42/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,41,42)
InChIKeyTVFWQZXZJTWNPV-UHFFFAOYSA-N
XLogP10.17
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid?
The IUPAC name of 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid (CID 90067808) is 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid.
What is the SMILES notation for 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid?
The canonical SMILES for 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid is CCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid?
The InChIKey is TVFWQZXZJTWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO4/c1-3-5-23-43-33-17-9-27(10-18-33)30-13-21-37-35(25-30)36-26-31(28-11-19-34(20-12-28)44-24-6-4-2)14-22-38(36)40(37)32-15-7-29(8-16-32)39(41)42/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,41,42).
What are the key properties of 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid?
4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid has a molecular weight of 583.73 g/mol, XLogP of 10.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]benzoic acid is sourced from PubChem (CID 90067808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).