6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine

C70H78N2 — CID 167415497

About 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine

6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine (PubChem CID 167415497) has the molecular formula C70H78N2 and a molecular weight of 947.41 g/mol. Its IUPAC name is 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine
• PubChem CID: 167415497
• Molecular Formula: C70H78N2
• Molecular Weight: 947.41 g/mol
• Exact Mass: 946.62
• IUPAC Name: 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H78N2/c1-65(2,3)46-35-45(36-47(37-46)66(4,5)6)55-41-57(70(16,17)18)62(42-56(55)69(13,14)15)71(50-39-48(67(7,8)9)38-49(40-50)68(10,11)12)60-33-29-43-28-32-54-61(34-30-44-27-31-53(60)63(43)64(44)54)72-58-25-21-19-23-51(58)52-24-20-22-26-59(52)72/h19-42H,1-18H3
• InChIKey: JIJKXDLMSALPPK-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.41
LogP ≤ 5	20.60
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-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine?

The IUPAC name of 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine (CID 167415497) is 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine.

What is the SMILES notation for 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine?

The canonical SMILES for 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine?

The InChIKey is JIJKXDLMSALPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78N2/c1-65(2,3)46-35-45(36-47(37-46)66(4,5)6)55-41-57(70(16,17)18)62(42-56(55)69(13,14)15)71(50-39-48(67(7,8)9)38-49(40-50)68(10,11)12)60-33-29-43-28-32-54-61(34-30-44-27-31-53(60)63(43)64(44)54)72-58-25-21-19-23-51(58)52-24-20-22-26-59(52)72/h19-42H,1-18H3.

What are the key properties of 6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine?

6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine has a molecular weight of 947.41 g/mol, XLogP of 20.60, 5 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-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine is sourced from PubChem (CID 167415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).