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

C70H78N2 — CID 167414960

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

N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (PubChem CID 167414960) has the molecular formula C70H78N2 and a molecular weight of 947.41 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• PubChem CID: 167414960
• Molecular Formula: C70H78N2
• Molecular Weight: 947.41 g/mol
• Exact Mass: 946.62
• IUPAC Name: N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• SMILES: CC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc1
• InChI: InChI=1S/C70H78N2/c1-65(2,3)46-25-19-45(20-26-46)64-56(69(13,14)15)41-51(42-57(64)70(16,17)18)71(50-31-27-47(28-32-50)66(4,5)6)58-35-23-43-22-34-53-59(36-24-44-21-33-52(58)62(43)63(44)53)72-60-37-29-48(67(7,8)9)39-54(60)55-40-49(68(10,11)12)30-38-61(55)72/h19-42H,1-18H3
• InChIKey: NYNNSQRXSYOJDI-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.41
LogP ≤ 5	20.60
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-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (CID 167414960) is N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

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

The canonical SMILES for N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is CC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc1.

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

The InChIKey is NYNNSQRXSYOJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78N2/c1-65(2,3)46-25-19-45(20-26-46)64-56(69(13,14)15)41-51(42-57(64)70(16,17)18)71(50-31-27-47(28-32-50)66(4,5)6)58-35-23-43-22-34-53-59(36-24-44-21-33-52(58)62(43)63(44)53)72-60-37-29-48(67(7,8)9)39-54(60)55-40-49(68(10,11)12)30-38-61(55)72/h19-42H,1-18H3.

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

N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine has a molecular weight of 947.41 g/mol, XLogP of 20.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167414960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).