N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine

C67H48N2 — CID 166660433

About N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine

N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine (PubChem CID 166660433) has the molecular formula C67H48N2 and a molecular weight of 881.14 g/mol. Its IUPAC name is N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine
• PubChem CID: 166660433
• Molecular Formula: C67H48N2
• Molecular Weight: 881.14 g/mol
• Exact Mass: 880.38
• IUPAC Name: N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine
• SMILES: CC1C=C(N(c2cccc(-c3cccc4c3c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c2)c2ccc3c(ccc4ccccc43)c2)C=CC1c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C67H48N2/c1-45-41-56(36-38-58(45)49-29-31-50(32-30-49)61-26-13-19-47-17-8-10-24-59(47)61)68(57-37-39-62-53(43-57)34-33-48-18-9-11-25-60(48)62)55-23-12-20-52(42-55)63-27-14-28-66-67(63)64-44-51(46-15-4-2-5-16-46)35-40-65(64)69(66)54-21-6-3-7-22-54/h2-45,58H,1H3
• InChIKey: RLDASRXLPVKSLV-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.14
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine?

The IUPAC name of N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine (CID 166660433) is N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine.

What is the SMILES notation for N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine?

The canonical SMILES for N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine is CC1C=C(N(c2cccc(-c3cccc4c3c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c2)c2ccc3c(ccc4ccccc43)c2)C=CC1c1ccc(-c2cccc3ccccc23)cc1.

What is the InChIKey of N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine?

The InChIKey is RLDASRXLPVKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N2/c1-45-41-56(36-38-58(45)49-29-31-50(32-30-49)61-26-13-19-47-17-8-10-24-59(47)61)68(57-37-39-62-53(43-57)34-33-48-18-9-11-25-60(48)62)55-23-12-20-52(42-55)63-27-14-28-66-67(63)64-44-51(46-15-4-2-5-16-46)35-40-65(64)69(66)54-21-6-3-7-22-54/h2-45,58H,1H3.

What are the key properties of N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine?

N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine has a molecular weight of 881.14 g/mol, XLogP of 18.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine is sourced from PubChem (CID 166660433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).