N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine

C65H45N3 — CID 126727280

About N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine

N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine (PubChem CID 126727280) has the molecular formula C65H45N3 and a molecular weight of 868.10 g/mol. Its IUPAC name is N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine.

Molecular Properties

• Compound Name: N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine
• PubChem CID: 126727280
• Molecular Formula: C65H45N3
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.36
• IUPAC Name: N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine
• SMILES: CC1C=C(c2ccccc2)C=CC1N(c1cccc2c1c1ccccc1n2-c1cc2ccccc2c2ccccc12)c1cccc2c1c1ccccc1n2-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C65H45N3/c1-42-39-44(43-19-3-2-4-20-43)37-38-55(42)66(58-33-17-35-60-64(58)53-29-13-15-31-56(53)67(60)62-40-45-21-5-7-23-47(45)49-25-9-11-27-51(49)62)59-34-18-36-61-65(59)54-30-14-16-32-57(54)68(61)63-41-46-22-6-8-24-48(46)50-26-10-12-28-52(50)63/h2-42,55H,1H3
• InChIKey: IPDIMUWCNZLNFZ-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine?

The IUPAC name of N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine (CID 126727280) is N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine.

What is the SMILES notation for N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine?

The canonical SMILES for N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine is CC1C=C(c2ccccc2)C=CC1N(c1cccc2c1c1ccccc1n2-c1cc2ccccc2c2ccccc12)c1cccc2c1c1ccccc1n2-c1cc2ccccc2c2ccccc12.

What is the InChIKey of N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine?

The InChIKey is IPDIMUWCNZLNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N3/c1-42-39-44(43-19-3-2-4-20-43)37-38-55(42)66(58-33-17-35-60-64(58)53-29-13-15-31-56(53)67(60)62-40-45-21-5-7-23-47(45)49-25-9-11-27-51(49)62)59-34-18-36-61-65(59)54-30-14-16-32-57(54)68(61)63-41-46-22-6-8-24-48(46)50-26-10-12-28-52(50)63/h2-42,55H,1H3.

What are the key properties of N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine?

N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine has a molecular weight of 868.10 g/mol, XLogP of 17.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-9-phenanthren-9-yl-N-(9-phenanthren-9-ylcarbazol-4-yl)carbazol-4-amine is sourced from PubChem (CID 126727280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).