N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine

C70H78N2 — CID 167415805

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

N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (PubChem CID 167415805) has the molecular formula C70H78N2 and a molecular weight of 947.41 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• PubChem CID: 167415805
• Molecular Formula: C70H78N2
• Molecular Weight: 947.41 g/mol
• Exact Mass: 946.62
• IUPAC Name: N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)c(-c3ccc(C(C)(C)C)c(C(C)(C)C)c3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C70H78N2/c1-65(2,3)46-24-28-49(29-25-46)71(50-30-34-56(68(10,11)12)53(42-50)45-21-33-57(69(13,14)15)58(39-45)70(16,17)18)59-35-22-43-20-32-52-60(36-23-44-19-31-51(59)63(43)64(44)52)72-61-37-26-47(66(4,5)6)40-54(61)55-41-48(67(7,8)9)27-38-62(55)72/h19-42H,1-18H3
• InChIKey: STMSRRXYSUCQCV-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 N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?

The IUPAC name of N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (CID 167415805) is N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

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

The canonical SMILES for N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)c(-c3ccc(C(C)(C)C)c(C(C)(C)C)c3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1.

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

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

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

N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)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 N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167415805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).