3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole

C46H38N4 — CID 140877467

About 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole

3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole (PubChem CID 140877467) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
• PubChem CID: 140877467
• Molecular Formula: C46H38N4
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.31
• IUPAC Name: 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2cc3c4ccccc4n(-c4ccccc4)c3cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1[N+]#[C-]
• InChI: InChI=1S/C46H38N4/c1-45(2,3)30-19-22-41-35(25-30)36-26-31(46(4,5)6)20-23-42(36)50(41)43-28-44-37(27-34(43)29-18-21-38(47-7)39(24-29)48-8)33-16-12-13-17-40(33)49(44)32-14-10-9-11-15-32/h9-28H,1-6H3
• InChIKey: BRFSARDXRNGZON-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 18.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	13.24
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 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole (CID 140877467) is 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole is [C-]#[N+]c1ccc(-c2cc3c4ccccc4n(-c4ccccc4)c3cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1[N+]#[C-].

What is the InChIKey of 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole?

The InChIKey is BRFSARDXRNGZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)30-19-22-41-35(25-30)36-26-31(46(4,5)6)20-23-42(36)50(41)43-28-44-37(27-34(43)29-18-21-38(47-7)39(24-29)48-8)33-16-12-13-17-40(33)49(44)32-14-10-9-11-15-32/h9-28H,1-6H3.

What are the key properties of 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole?

3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole has a molecular weight of 646.84 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole is sourced from PubChem (CID 140877467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).