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

C82H86N2 — CID 167415660

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

N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (PubChem CID 167415660) has the molecular formula C82H86N2 and a molecular weight of 1099.60 g/mol. Its IUPAC name is N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
• PubChem CID: 167415660
• Molecular Formula: C82H86N2
• Molecular Weight: 1099.60 g/mol
• Exact Mass: 1098.68
• IUPAC Name: N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C82H86N2/c1-77(2,3)56-34-26-51(27-35-56)63-23-21-24-64(52-28-36-57(37-29-52)78(4,5)6)76(63)84(69-25-20-19-22-62(69)55-46-60(81(13,14)15)48-61(47-55)82(16,17)18)71-43-33-54-30-40-65-70(42-32-53-31-41-66(71)75(54)74(53)65)83-72-44-38-58(79(7,8)9)49-67(72)68-50-59(80(10,11)12)39-45-73(68)83/h19-50H,1-18H3
• InChIKey: YLTBZZFSWXELHT-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.60
LogP ≤ 5	23.94
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-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?

The IUPAC name of N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (CID 167415660) is N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

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

The canonical SMILES for N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccccc2-c2cc(C(C)(C)C)cc(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-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?

The InChIKey is YLTBZZFSWXELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H86N2/c1-77(2,3)56-34-26-51(27-35-56)63-23-21-24-64(52-28-36-57(37-29-52)78(4,5)6)76(63)84(69-25-20-19-22-62(69)55-46-60(81(13,14)15)48-61(47-55)82(16,17)18)71-43-33-54-30-40-65-70(42-32-53-31-41-66(71)75(54)74(53)65)83-72-44-38-58(79(7,8)9)49-67(72)68-50-59(80(10,11)12)39-45-73(68)83/h19-50H,1-18H3.

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

N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine has a molecular weight of 1099.60 g/mol, XLogP of 23.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).