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

C90H94N2 — CID 167414933

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

N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167414933) has the molecular formula C90H94N2 and a molecular weight of 1203.76 g/mol. Its IUPAC name is N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine
• PubChem CID: 167414933
• Molecular Formula: C90H94N2
• Molecular Weight: 1203.76 g/mol
• Exact Mass: 1202.74
• IUPAC Name: N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1ccc(N(c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C90H94N2/c1-55-42-61(57-24-22-21-23-25-57)43-56(2)82(55)58-26-34-72(35-27-58)91(73-49-62(64-45-68(87(9,10)11)51-69(46-64)88(12,13)14)44-63(50-73)65-47-70(89(15,16)17)52-71(48-65)90(18,19)20)78-38-30-59-29-37-75-79(39-31-60-28-36-74(78)83(59)84(60)75)92-80-40-32-66(85(3,4)5)53-76(80)77-54-67(86(6,7)8)33-41-81(77)92/h21-54H,1-20H3
• InChIKey: BCXFDZMJXULECL-UHFFFAOYSA-N
• XLogP: 26.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.76
LogP ≤ 5	26.22
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]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine?

The IUPAC name of N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine (CID 167414933) is N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine.

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

The canonical SMILES for N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine is Cc1cc(-c2ccccc2)cc(C)c1-c1ccc(N(c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1.

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

The InChIKey is BCXFDZMJXULECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H94N2/c1-55-42-61(57-24-22-21-23-25-57)43-56(2)82(55)58-26-34-72(35-27-58)91(73-49-62(64-45-68(87(9,10)11)51-69(46-64)88(12,13)14)44-63(50-73)65-47-70(89(15,16)17)52-71(48-65)90(18,19)20)78-38-30-59-29-37-75-79(39-31-60-28-36-74(78)83(59)84(60)75)92-80-40-32-66(85(3,4)5)53-76(80)77-54-67(86(6,7)8)33-41-81(77)92/h21-54H,1-20H3.

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

N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine has a molecular weight of 1203.76 g/mol, XLogP of 26.22, 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]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167414933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).