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

C88H90N2 — CID 167414810

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

6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine (PubChem CID 167414810) has the molecular formula C88H90N2 and a molecular weight of 1175.70 g/mol. Its IUPAC name is 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine.

Molecular Properties

• Compound Name: 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine
• PubChem CID: 167414810
• Molecular Formula: C88H90N2
• Molecular Weight: 1175.70 g/mol
• Exact Mass: 1174.71
• IUPAC Name: 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2ccc3ccc4c(N(c5ccc(-c6ccccc6)c(C(C)(C)C)c5)c5cc(C(C)(C)C)ccc5-c5ccccc5)ccc5ccc2c3c54)cc(C(C)(C)C)c1
• InChI: InChI=1S/C88H90N2/c1-83(2,3)63-35-39-70(56-27-23-20-24-28-56)80(53-63)89(68-36-40-69(55-25-21-19-22-26-55)75(54-68)88(16,17)18)76-41-31-57-30-38-72-77(42-32-58-29-37-71(76)81(57)82(58)72)90-78-43-33-59(61-45-64(84(4,5)6)51-65(46-61)85(7,8)9)49-73(78)74-50-60(34-44-79(74)90)62-47-66(86(10,11)12)52-67(48-62)87(13,14)15/h19-54H,1-18H3
• InChIKey: WJHJBBOOCHRSLX-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 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine?

The IUPAC name of 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine (CID 167414810) is 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine.

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

The canonical SMILES for 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2ccc3ccc4c(N(c5ccc(-c6ccccc6)c(C(C)(C)C)c5)c5cc(C(C)(C)C)ccc5-c5ccccc5)ccc5ccc2c3c54)cc(C(C)(C)C)c1.

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

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

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

6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)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 6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine is sourced from PubChem (CID 167414810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).