9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole

C80H52N2 — CID 160833485

About 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole

9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole (PubChem CID 160833485) has the molecular formula C80H52N2 and a molecular weight of 1041.31 g/mol. Its IUPAC name is 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole
• PubChem CID: 160833485
• Molecular Formula: C80H52N2
• Molecular Weight: 1041.31 g/mol
• Exact Mass: 1040.41
• IUPAC Name: 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole
• SMILES: c1ccc2c(-n3c4ccccc4c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cccc2c1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3)ccc2c1
• InChI: InChI=1S/C42H27N.C38H25N/c1-4-14-34-29(10-1)12-9-19-40(34)43-41-18-8-7-17-37(41)39-26-31(24-25-42(39)43)28-20-22-30(23-21-28)38-27-32-11-2-3-13-33(32)35-15-5-6-16-36(35)38;1-2-10-30-24-31(21-20-26(30)8-1)27-16-18-28(19-17-27)32-22-23-38-35(25-32)34-13-5-6-14-37(34)39(38)36-15-7-11-29-9-3-4-12-33(29)36/h1-27H;1-25H
• InChIKey: SHCMQFCJSGWGNX-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.31
LogP ≤ 5	22.00
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 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole?

The IUPAC name of 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole (CID 160833485) is 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole.

What is the SMILES notation for 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole?

The canonical SMILES for 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole is c1ccc2c(-n3c4ccccc4c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cccc2c1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3)ccc2c1.

What is the InChIKey of 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole?

The InChIKey is SHCMQFCJSGWGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N.C38H25N/c1-4-14-34-29(10-1)12-9-19-40(34)43-41-18-8-7-17-37(41)39-26-31(24-25-42(39)43)28-20-22-30(23-21-28)38-27-32-11-2-3-13-33(32)35-15-5-6-16-36(35)38;1-2-10-30-24-31(21-20-26(30)8-1)27-16-18-28(19-17-27)32-22-23-38-35(25-32)34-13-5-6-14-37(34)39(38)36-15-7-11-29-9-3-4-12-33(29)36/h1-27H;1-25H.

What are the key properties of 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole?

9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole has a molecular weight of 1041.31 g/mol, XLogP of 22.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-1-yl-3-(4-naphthalen-2-ylphenyl)carbazole;9-naphthalen-1-yl-3-(4-phenanthren-9-ylphenyl)carbazole is sourced from PubChem (CID 160833485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).