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

C74H86N2 — CID 167415563

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

N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (PubChem CID 167415563) has the molecular formula C74H86N2 and a molecular weight of 1003.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
• PubChem CID: 167415563
• Molecular Formula: C74H86N2
• Molecular Weight: 1003.52 g/mol
• Exact Mass: 1002.68
• IUPAC Name: N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C74H86N2/c1-68(2,3)48-26-30-53(31-27-48)75(54-43-59(73(16,17)18)67(60(44-54)74(19,20)21)47-38-51(71(10,11)12)40-52(39-47)72(13,14)15)61-34-24-45-23-33-56-62(35-25-46-22-32-55(61)65(45)66(46)56)76-63-36-28-49(69(4,5)6)41-57(63)58-42-50(70(7,8)9)29-37-64(58)76/h22-44H,1-21H3
• InChIKey: UWIGYSHQXXCAJA-UHFFFAOYSA-N
• XLogP: 21.90
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.52
LogP ≤ 5	21.90
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-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?

The IUPAC name of N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (CID 167415563) is N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

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

The canonical SMILES for N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1ccc(N(c2cc(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1.

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

The InChIKey is UWIGYSHQXXCAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86N2/c1-68(2,3)48-26-30-53(31-27-48)75(54-43-59(73(16,17)18)67(60(44-54)74(19,20)21)47-38-51(71(10,11)12)40-52(39-47)72(13,14)15)61-34-24-45-23-33-56-62(35-25-46-22-32-55(61)65(45)66(46)56)76-63-36-28-49(69(4,5)6)41-57(63)58-42-50(70(7,8)9)29-37-64(58)76/h22-44H,1-21H3.

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

N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine has a molecular weight of 1003.52 g/mol, XLogP of 21.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).