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

C82H86N2 — CID 167415405

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

N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (PubChem CID 167415405) has the molecular formula C82H86N2 and a molecular weight of 1099.60 g/mol. Its IUPAC name is N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• PubChem CID: 167415405
• Molecular Formula: C82H86N2
• Molecular Weight: 1099.60 g/mol
• Exact Mass: 1098.68
• IUPAC Name: N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N(c2ccc(-c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C82H86N2/c1-77(2,3)56-31-23-52(24-32-56)67-48-57(78(4,5)6)33-42-72(67)83(62-36-25-51(26-37-62)63-21-19-20-22-64(63)55-45-60(81(13,14)15)47-61(46-55)82(16,17)18)70-40-29-53-28-39-66-71(41-30-54-27-38-65(70)75(53)76(54)66)84-73-43-34-58(79(7,8)9)49-68(73)69-50-59(80(10,11)12)35-44-74(69)84/h19-50H,1-18H3
• InChIKey: XAKIZPVTKYKYDV-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?

The IUPAC name of N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (CID 167415405) is N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

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

The canonical SMILES for N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N(c2ccc(-c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1.

What is the InChIKey of N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?

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

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

N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is sourced from PubChem (CID 167415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).