N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine

C84H82N2 — CID 167415847

About N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine

N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine (PubChem CID 167415847) has the molecular formula C84H82N2 and a molecular weight of 1119.59 g/mol. Its IUPAC name is N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine.

Molecular Properties

• Compound Name: N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
• PubChem CID: 167415847
• Molecular Formula: C84H82N2
• Molecular Weight: 1119.59 g/mol
• Exact Mass: 1118.65
• IUPAC Name: N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(N(c3ccc(C(C)(C)C)cc3-c3cccc(-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H82N2/c1-80(2,3)62-36-41-77(72(52-62)57-27-23-26-56(42-57)53-24-17-16-18-25-53)85(75-39-34-54-33-38-71-76(40-35-55-32-37-70(75)78(54)79(55)71)86-73-30-21-19-28-68(73)69-29-20-22-31-74(69)86)67-48-58(60-44-63(81(4,5)6)50-64(45-60)82(7,8)9)43-59(49-67)61-46-65(83(10,11)12)51-66(47-61)84(13,14)15/h16-52H,1-15H3
• InChIKey: WMCMRMZNRLLIQA-UHFFFAOYSA-N
• XLogP: 24.31
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.59
LogP ≤ 5	24.31
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(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine?

The IUPAC name of N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine (CID 167415847) is N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine.

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

The canonical SMILES for N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(N(c3ccc(C(C)(C)C)cc3-c3cccc(-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1.

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

The InChIKey is WMCMRMZNRLLIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N2/c1-80(2,3)62-36-41-77(72(52-62)57-27-23-26-56(42-57)53-24-17-16-18-25-53)85(75-39-34-54-33-38-71-76(40-35-55-32-37-70(75)78(54)79(55)71)86-73-30-21-19-28-68(73)69-29-20-22-31-74(69)86)67-48-58(60-44-63(81(4,5)6)50-64(45-60)82(7,8)9)43-59(49-67)61-46-65(83(10,11)12)51-66(47-61)84(13,14)15/h16-52H,1-15H3.

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

N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine has a molecular weight of 1119.59 g/mol, XLogP of 24.31, 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(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine is sourced from PubChem (CID 167415847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).