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

C68H66N2 — CID 167415284

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

N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (PubChem CID 167415284) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
• PubChem CID: 167415284
• Molecular Formula: C68H66N2
• Molecular Weight: 911.29 g/mol
• Exact Mass: 910.52
• IUPAC Name: N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H66N2/c1-65(2,3)46-30-34-51(45-38-48(67(7,8)9)40-49(39-45)68(10,11)12)57(41-46)54-35-31-47(66(4,5)6)42-62(54)69(50-20-14-13-15-21-50)60-36-28-43-27-33-56-61(37-29-44-26-32-55(60)63(43)64(44)56)70-58-24-18-16-22-52(58)53-23-17-19-25-59(53)70/h13-42H,1-12H3
• InChIKey: RFCHUDTUZOHBHT-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.29
LogP ≤ 5	19.67
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-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?

The IUPAC name of N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (CID 167415284) is N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.

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

The canonical SMILES for N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is CC(C)(C)c1cc(-c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1.

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

The InChIKey is RFCHUDTUZOHBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-65(2,3)46-30-34-51(45-38-48(67(7,8)9)40-49(39-45)68(10,11)12)57(41-46)54-35-31-47(66(4,5)6)42-62(54)69(50-20-14-13-15-21-50)60-36-28-43-27-33-56-61(37-29-44-26-32-55(60)63(43)64(44)56)70-58-24-18-16-22-52(58)53-23-17-19-25-59(53)70/h13-42H,1-12H3.

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

N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine has a molecular weight of 911.29 g/mol, XLogP of 19.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 167415284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).