1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C86H72N2 — CID 129062727

About 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062727) has the molecular formula C86H72N2 and a molecular weight of 1133.54 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062727
• Molecular Formula: C86H72N2
• Molecular Weight: 1133.54 g/mol
• Exact Mass: 1132.57
• IUPAC Name: 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)c(C)c1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4-c4ccccc4)c4c(C)ccc(-c5ccccc5)c4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C86H72N2/c1-55(2)77-53-81(87(85-57(5)39-43-69(59(85)7)63-31-19-11-20-32-63)79-51-67(61-27-15-9-16-28-61)41-45-71(79)65-35-23-13-24-36-65)75-50-48-74-78(56(3)4)54-82(76-49-47-73(77)83(75)84(74)76)88(86-58(6)40-44-70(60(86)8)64-33-21-12-22-34-64)80-52-68(62-29-17-10-18-30-62)42-46-72(80)66-37-25-14-26-38-66/h9-56H,1-8H3
• InChIKey: XWESICHDJBRLQP-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.54
LogP ≤ 5	25.01
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 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062727) is 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(-c2ccccc2)c(C)c1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4-c4ccccc4)c4c(C)ccc(-c5ccccc5)c4C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is XWESICHDJBRLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N2/c1-55(2)77-53-81(87(85-57(5)39-43-69(59(85)7)63-31-19-11-20-32-63)79-51-67(61-27-15-9-16-28-61)41-45-71(79)65-35-23-13-24-36-65)75-50-48-74-78(56(3)4)54-82(76-49-47-73(77)83(75)84(74)76)88(86-58(6)40-44-70(60(86)8)64-33-21-12-22-34-64)80-52-68(62-29-17-10-18-30-62)42-46-72(80)66-37-25-14-26-38-66/h9-56H,1-8H3.

What are the key properties of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1133.54 g/mol, XLogP of 25.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).