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

C88H90N2 — CID 167415629

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

N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (PubChem CID 167415629) has the molecular formula C88H90N2 and a molecular weight of 1175.70 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• PubChem CID: 167415629
• Molecular Formula: C88H90N2
• Molecular Weight: 1175.70 g/mol
• Exact Mass: 1174.71
• IUPAC Name: N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2N(c2ccc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C88H90N2/c1-83(2,3)64-34-43-78-74(52-64)75-53-65(84(4,5)6)35-44-79(75)90(78)77-42-32-58-29-38-72-76(41-31-57-30-39-73(77)82(58)81(57)72)89(70-36-27-56(28-37-70)59-25-22-26-60(45-59)62-48-68(87(13,14)15)51-69(49-62)88(16,17)18)80-54-66(85(7,8)9)33-40-71(80)63-46-61(55-23-20-19-21-24-55)47-67(50-63)86(10,11)12/h19-54H,1-18H3
• InChIKey: YRVZOPDMMJBSEH-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.70
LogP ≤ 5	25.60
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-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?

The IUPAC name of N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (CID 167415629) is N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

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

The canonical SMILES for N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2N(c2ccc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c1.

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

The InChIKey is YRVZOPDMMJBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H90N2/c1-83(2,3)64-34-43-78-74(52-64)75-53-65(84(4,5)6)35-44-79(75)90(78)77-42-32-58-29-38-72-76(41-31-57-30-39-73(77)82(58)81(57)72)89(70-36-27-56(28-37-70)59-25-22-26-60(45-59)62-48-68(87(13,14)15)51-69(49-62)88(16,17)18)80-54-66(85(7,8)9)33-40-71(80)63-46-61(55-23-20-19-21-24-55)47-67(50-63)86(10,11)12/h19-54H,1-18H3.

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

N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine has a molecular weight of 1175.70 g/mol, XLogP of 25.60, 8 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-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is sourced from PubChem (CID 167415629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).