3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole

C58H68N2 — CID 167289260

About 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole

3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole (PubChem CID 167289260) has the molecular formula C58H68N2 and a molecular weight of 793.20 g/mol. Its IUPAC name is 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole
• PubChem CID: 167289260
• Molecular Formula: C58H68N2
• Molecular Weight: 793.20 g/mol
• Exact Mass: 792.54
• IUPAC Name: 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole
• SMILES: CCCCCCC(C)(CCCCCC)c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)ccc2c1c1c(-c3ccccc3)cccc1n2-c1ccccc1
• InChI: InChI=1S/C58H68N2/c1-10-12-14-22-37-58(9,38-23-15-13-11-2)55-52(60-48-33-31-42(56(3,4)5)39-46(48)47-40-43(57(6,7)8)32-34-49(47)60)36-35-51-54(55)53-45(41-25-18-16-19-26-41)29-24-30-50(53)59(51)44-27-20-17-21-28-44/h16-21,24-36,39-40H,10-15,22-23,37-38H2,1-9H3
• InChIKey: FYQMCJNXSICISH-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.20
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole?

The IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole (CID 167289260) is 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole.

What is the SMILES notation for 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole?

The canonical SMILES for 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole is CCCCCCC(C)(CCCCCC)c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)ccc2c1c1c(-c3ccccc3)cccc1n2-c1ccccc1.

What is the InChIKey of 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole?

The InChIKey is FYQMCJNXSICISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N2/c1-10-12-14-22-37-58(9,38-23-15-13-11-2)55-52(60-48-33-31-42(56(3,4)5)39-46(48)47-40-43(57(6,7)8)32-34-49(47)60)36-35-51-54(55)53-45(41-25-18-16-19-26-41)29-24-30-50(53)59(51)44-27-20-17-21-28-44/h16-21,24-36,39-40H,10-15,22-23,37-38H2,1-9H3.

What are the key properties of 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole?

3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole has a molecular weight of 793.20 g/mol, XLogP of 17.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole is sourced from PubChem (CID 167289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).