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

C74H62N2 — CID 167414983

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

N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (PubChem CID 167414983) has the molecular formula C74H62N2 and a molecular weight of 979.32 g/mol. Its IUPAC name is N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• PubChem CID: 167414983
• Molecular Formula: C74H62N2
• Molecular Weight: 979.32 g/mol
• Exact Mass: 978.49
• IUPAC Name: N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3ccc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc1
• InChI: InChI=1S/C74H62N2/c1-47-17-21-51(22-18-47)56-41-57(52-23-19-48(2)20-24-52)45-62(44-56)75(61-35-29-50(30-36-61)49-25-27-53(28-26-49)58-42-59(73(3,4)5)46-60(43-58)74(6,7)8)69-39-33-54-32-38-66-70(40-34-55-31-37-65(69)71(54)72(55)66)76-67-15-11-9-13-63(67)64-14-10-12-16-68(64)76/h9-46H,1-8H3
• InChIKey: REEVWVPKLVZQKO-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.32
LogP ≤ 5	21.03
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-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?

The IUPAC name of N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (CID 167414983) is N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

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

The canonical SMILES for N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3ccc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc1.

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

The InChIKey is REEVWVPKLVZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62N2/c1-47-17-21-51(22-18-47)56-41-57(52-23-19-48(2)20-24-52)45-62(44-56)75(61-35-29-50(30-36-61)49-25-27-53(28-26-49)58-42-59(73(3,4)5)46-60(43-58)74(6,7)8)69-39-33-54-32-38-66-70(40-34-55-31-37-65(69)71(54)72(55)66)76-67-15-11-9-13-63(67)64-14-10-12-16-68(64)76/h9-46H,1-8H3.

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

N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine has a molecular weight of 979.32 g/mol, XLogP of 21.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is sourced from PubChem (CID 167414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).