2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide

C41H29BrN2O — CID 54577494

IUPAC2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Br)nc3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H29BrN2O/c1-27-22-24-32(25-23-27)43-41(45)33-26-34(42)44-40-38(31-20-12-5-13-21-31)36(29-16-8-3-9-17-29)35(28-14-6-2-7-15-28)37(39(33)40)30-18-10-4-11-19-30/h2-26H,1H3,(H,43,45)
InChIKeyWOBNXQWRQUYAAR-UHFFFAOYSA-N
MW645.60 g/mol
LogP11.23
Rot. Bonds6

About 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide

2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide (PubChem CID 54577494) has the molecular formula C41H29BrN2O and a molecular weight of 645.60 g/mol. Its IUPAC name is 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide
PubChem CID54577494
Molecular FormulaC41H29BrN2O
Molecular Weight645.60 g/mol
Exact Mass644.15
IUPAC Name2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Br)nc3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C41H29BrN2O/c1-27-22-24-32(25-23-27)43-41(45)33-26-34(42)44-40-38(31-20-12-5-13-21-31)36(29-16-8-3-9-17-29)35(28-14-6-2-7-15-28)37(39(33)40)30-18-10-4-11-19-30/h2-26H,1H3,(H,43,45)
InChIKeyWOBNXQWRQUYAAR-UHFFFAOYSA-N
XLogP11.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide?
The IUPAC name of 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide (CID 54577494) is 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide?
The canonical SMILES for 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide is Cc1ccc(NC(=O)c2cc(Br)nc3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide?
The InChIKey is WOBNXQWRQUYAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BrN2O/c1-27-22-24-32(25-23-27)43-41(45)33-26-34(42)44-40-38(31-20-12-5-13-21-31)36(29-16-8-3-9-17-29)35(28-14-6-2-7-15-28)37(39(33)40)30-18-10-4-11-19-30/h2-26H,1H3,(H,43,45).
What are the key properties of 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide?
2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide has a molecular weight of 645.60 g/mol, XLogP of 11.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylphenyl)-5,6,7,8-tetraphenylquinoline-4-carboxamide is sourced from PubChem (CID 54577494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).