2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole

C61H38N4O4 — CID 155171626

About 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole

2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole (PubChem CID 155171626) has the molecular formula C61H38N4O4 and a molecular weight of 891.00 g/mol. Its IUPAC name is 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole
• PubChem CID: 155171626
• Molecular Formula: C61H38N4O4
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.29
• IUPAC Name: 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole
• SMILES: O=[N+]([O-])c1ccc(C2(c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc3-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc32)cc1
• InChI: InChI=1S/C61H38N4O4/c66-64(67)47-27-23-43(24-28-47)61(44-25-29-48(30-26-44)65(68)69)55-35-39(41-21-33-53-51-15-7-9-17-57(51)62(59(53)37-41)45-11-3-1-4-12-45)19-31-49(55)50-32-20-40(36-56(50)61)42-22-34-54-52-16-8-10-18-58(52)63(60(54)38-42)46-13-5-2-6-14-46/h1-38H
• InChIKey: IBWJIKQAYIKFOX-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 96.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.00
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole?

The IUPAC name of 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole (CID 155171626) is 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole?

The canonical SMILES for 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole is O=[N+]([O-])c1ccc(C2(c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc3-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc32)cc1.

What is the InChIKey of 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole?

The InChIKey is IBWJIKQAYIKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4O4/c66-64(67)47-27-23-43(24-28-47)61(44-25-29-48(30-26-44)65(68)69)55-35-39(41-21-33-53-51-15-7-9-17-57(51)62(59(53)37-41)45-11-3-1-4-12-45)19-31-49(55)50-32-20-40(36-56(50)61)42-22-34-54-52-16-8-10-18-58(52)63(60(54)38-42)46-13-5-2-6-14-46/h1-38H.

What are the key properties of 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole?

2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole has a molecular weight of 891.00 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 155171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).