6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine

C72H58N2 — CID 167415918

About 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine

6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine (PubChem CID 167415918) has the molecular formula C72H58N2 and a molecular weight of 951.27 g/mol. Its IUPAC name is 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
• PubChem CID: 167415918
• Molecular Formula: C72H58N2
• Molecular Weight: 951.27 g/mol
• Exact Mass: 950.46
• IUPAC Name: 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3cccc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5ccc6c(-n7c8ccccc8c8ccccc87)ccc7ccc4c5c76)c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H58N2/c1-71(2,3)57-41-56(42-58(46-57)72(4,5)6)52-24-17-23-51(39-52)53-25-18-26-59(43-53)73(60-44-54(47-19-9-7-10-20-47)40-55(45-60)48-21-11-8-12-22-48)67-37-33-49-32-36-64-68(38-34-50-31-35-63(67)69(49)70(50)64)74-65-29-15-13-27-61(65)62-28-14-16-30-66(62)74/h7-46H,1-6H3
• InChIKey: DDOCQIVDMYVJPI-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.27
LogP ≤ 5	20.41
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 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine?

The IUPAC name of 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine (CID 167415918) is 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine.

What is the SMILES notation for 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine?

The canonical SMILES for 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine is CC(C)(C)c1cc(-c2cccc(-c3cccc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5ccc6c(-n7c8ccccc8c8ccccc87)ccc7ccc4c5c76)c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine?

The InChIKey is DDOCQIVDMYVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2/c1-71(2,3)57-41-56(42-58(46-57)72(4,5)6)52-24-17-23-51(39-52)53-25-18-26-59(43-53)73(60-44-54(47-19-9-7-10-20-47)40-55(45-60)48-21-11-8-12-22-48)67-37-33-49-32-36-64-68(38-34-50-31-35-63(67)69(49)70(50)64)74-65-29-15-13-27-61(65)62-28-14-16-30-66(62)74/h7-46H,1-6H3.

What are the key properties of 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine?

6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine has a molecular weight of 951.27 g/mol, XLogP of 20.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine is sourced from PubChem (CID 167415918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).