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

C84H68N2 — CID 129062677

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

1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062677) has the molecular formula C84H68N2 and a molecular weight of 1105.48 g/mol. Its IUPAC name is 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062677
• Molecular Formula: C84H68N2
• Molecular Weight: 1105.48 g/mol
• Exact Mass: 1104.54
• IUPAC Name: 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4-c4ccccc4)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C84H68N2/c1-55(2)75-53-81(85(77-49-65(39-37-57(77)5)59-25-13-7-14-26-59)79-51-67(61-29-17-9-18-30-61)41-43-69(79)63-33-21-11-22-34-63)73-48-46-72-76(56(3)4)54-82(74-47-45-71(75)83(73)84(72)74)86(78-50-66(40-38-58(78)6)60-27-15-8-16-28-60)80-52-68(62-31-19-10-20-32-62)42-44-70(80)64-35-23-12-24-36-64/h7-56H,1-6H3
• InChIKey: RFWWCHUGVQYOQS-UHFFFAOYSA-N
• XLogP: 24.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.48
LogP ≤ 5	24.39
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(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062677) is 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4-c4ccccc4)cc(C(C)C)c4ccc1c2c43.

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

The InChIKey is RFWWCHUGVQYOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H68N2/c1-55(2)75-53-81(85(77-49-65(39-37-57(77)5)59-25-13-7-14-26-59)79-51-67(61-29-17-9-18-30-61)41-43-69(79)63-33-21-11-22-34-63)73-48-46-72-76(56(3)4)54-82(74-47-45-71(75)83(73)84(72)74)86(78-50-66(40-38-58(78)6)60-27-15-8-16-28-60)80-52-68(62-31-19-10-20-32-62)42-44-70(80)64-35-23-12-24-36-64/h7-56H,1-6H3.

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

1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1105.48 g/mol, XLogP of 24.39, 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(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).