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

C84H98N2 — CID 167415262

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

N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine (PubChem CID 167415262) has the molecular formula C84H98N2 and a molecular weight of 1135.72 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine.

Molecular Properties

• Compound Name: N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
• PubChem CID: 167415262
• Molecular Formula: C84H98N2
• Molecular Weight: 1135.72 g/mol
• Exact Mass: 1134.77
• IUPAC Name: N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2cc(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C84H98N2/c1-77(2,3)57-29-35-73-69(49-57)70-50-58(78(4,5)6)30-36-74(70)86(73)72-34-28-52-25-31-67-71(33-27-51-26-32-68(72)76(52)75(51)67)85(66-47-63(83(19,20)21)45-64(48-66)84(22,23)24)65-43-56(42-62(46-65)82(16,17)18)54-37-53(38-59(39-54)79(7,8)9)55-40-60(80(10,11)12)44-61(41-55)81(13,14)15/h25-50H,1-24H3
• InChIKey: MGEBJHFRJJZATP-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.72
LogP ≤ 5	24.86
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-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine?

The IUPAC name of N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine (CID 167415262) is N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine.

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

The canonical SMILES for N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine is CC(C)(C)c1cc(-c2cc(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.

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

The InChIKey is MGEBJHFRJJZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98N2/c1-77(2,3)57-29-35-73-69(49-57)70-50-58(78(4,5)6)30-36-74(70)86(73)72-34-28-52-25-31-67-71(33-27-51-26-32-68(72)76(52)75(51)67)85(66-47-63(83(19,20)21)45-64(48-66)84(22,23)24)65-43-56(42-62(46-65)82(16,17)18)54-37-53(38-59(39-54)79(7,8)9)55-40-60(80(10,11)12)44-61(41-55)81(13,14)15/h25-50H,1-24H3.

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

N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine has a molecular weight of 1135.72 g/mol, XLogP of 24.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine is sourced from PubChem (CID 167415262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).