6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid

C42H48N2O4 — CID 20588959

IUPAC6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
SMILESCCCCCCCCn1c2ccc(C(=O)O)cc2c2cc(-c3ccc4c(c3)c3cc(C(=O)O)ccc3n4CCCCCCCC)ccc21
InChIInChI=1S/C42H48N2O4/c1-3-5-7-9-11-13-23-43-37-19-15-29(25-33(37)35-27-31(41(45)46)17-21-39(35)43)30-16-20-38-34(26-30)36-28-32(42(47)48)18-22-40(36)44(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyGVCDUNVVSGKJNJ-UHFFFAOYSA-N
MW644.86 g/mol
LogP11.69
Rot. Bonds17

About 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid

6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid (PubChem CID 20588959) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
PubChem CID20588959
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
SMILESCCCCCCCCn1c2ccc(C(=O)O)cc2c2cc(-c3ccc4c(c3)c3cc(C(=O)O)ccc3n4CCCCCCCC)ccc21
InChIInChI=1S/C42H48N2O4/c1-3-5-7-9-11-13-23-43-37-19-15-29(25-33(37)35-27-31(41(45)46)17-21-39(35)43)30-16-20-38-34(26-30)36-28-32(42(47)48)18-22-40(36)44(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyGVCDUNVVSGKJNJ-UHFFFAOYSA-N
XLogP11.69
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid?
The IUPAC name of 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid (CID 20588959) is 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid.
What is the SMILES notation for 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid?
The canonical SMILES for 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid is CCCCCCCCn1c2ccc(C(=O)O)cc2c2cc(-c3ccc4c(c3)c3cc(C(=O)O)ccc3n4CCCCCCCC)ccc21.
What is the InChIKey of 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid?
The InChIKey is GVCDUNVVSGKJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4/c1-3-5-7-9-11-13-23-43-37-19-15-29(25-33(37)35-27-31(41(45)46)17-21-39(35)43)30-16-20-38-34(26-30)36-28-32(42(47)48)18-22-40(36)44(38)24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid?
6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid has a molecular weight of 644.86 g/mol, XLogP of 11.69, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid is sourced from PubChem (CID 20588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).