3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole

C46H31N3 — CID 140790446

About 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole

3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole (PubChem CID 140790446) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole
• PubChem CID: 140790446
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4C(C)(C)c4ccccc4-5)ccc32)c1
• InChI: InChI=1S/C46H31N3/c1-46(2)39-18-7-4-14-33(39)36-17-11-21-44(45(36)46)49-41-20-9-6-16-35(41)38-27-30(23-25-43(38)49)29-22-24-42-37(26-29)34-15-5-8-19-40(34)48(42)32-13-10-12-31(28-32)47-3/h4-28H,1-2H3
• InChIKey: VDMXFWNCYZRFNR-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole?

The IUPAC name of 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole (CID 140790446) is 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole.

What is the SMILES notation for 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole?

The canonical SMILES for 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4C(C)(C)c4ccccc4-5)ccc32)c1.

What is the InChIKey of 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole?

The InChIKey is VDMXFWNCYZRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)39-18-7-4-14-33(39)36-17-11-21-44(45(36)46)49-41-20-9-6-16-35(41)38-27-30(23-25-43(38)49)29-22-24-42-37(26-29)34-15-5-8-19-40(34)48(42)32-13-10-12-31(28-32)47-3/h4-28H,1-2H3.

What are the key properties of 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole?

3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole has a molecular weight of 625.78 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(3-isocyanophenyl)carbazole is sourced from PubChem (CID 140790446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).