9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine

C42H30N4O — CID 126596230

About 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine

9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine (PubChem CID 126596230) has the molecular formula C42H30N4O and a molecular weight of 606.73 g/mol. Its IUPAC name is 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine
• PubChem CID: 126596230
• Molecular Formula: C42H30N4O
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.24
• IUPAC Name: 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine
• SMILES: NC1=CC=CC(n2c3ccccc3c3cc(N)ccc32)C1c1ccc2c3c4oc5ccccc5c4ccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C42H30N4O/c43-26-18-21-35-32(24-26)28-11-4-6-14-34(28)46(35)36-15-8-13-33(44)40(36)25-17-19-31-38(23-25)45(27-9-2-1-3-10-27)37-22-20-30-29-12-5-7-16-39(29)47-42(30)41(31)37/h1-24,36,40H,43-44H2
• InChIKey: DRWVXPZDCNVOTD-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 75.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine?

The IUPAC name of 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine (CID 126596230) is 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine.

What is the SMILES notation for 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine?

The canonical SMILES for 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine is NC1=CC=CC(n2c3ccccc3c3cc(N)ccc32)C1c1ccc2c3c4oc5ccccc5c4ccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine?

The InChIKey is DRWVXPZDCNVOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O/c43-26-18-21-35-32(24-26)28-11-4-6-14-34(28)46(35)36-15-8-13-33(44)40(36)25-17-19-31-38(23-25)45(27-9-2-1-3-10-27)37-22-20-30-29-12-5-7-16-39(29)47-42(30)41(31)37/h1-24,36,40H,43-44H2.

What are the key properties of 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine?

9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine has a molecular weight of 606.73 g/mol, XLogP of 10.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-amino-6-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)cyclohexa-2,4-dien-1-yl]carbazol-3-amine is sourced from PubChem (CID 126596230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).