1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C82H68N2 — CID 146180884

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 146180884) has the molecular formula C82H68N2 and a molecular weight of 1081.46 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 146180884
• Molecular Formula: C82H68N2
• Molecular Weight: 1081.46 g/mol
• Exact Mass: 1080.54
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2c(-c3ccccc3)ccc3ccc(-c4ccccc4)cc23)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5c(-c6ccccc6)ccc6ccc(-c7ccccc7)cc56)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C82H68N2/c1-51(2)73-49-77(83(65-43-53(5)41-54(6)44-65)81-67(59-25-17-11-18-26-59)35-33-61-29-31-63(47-75(61)81)57-21-13-9-14-22-57)71-40-38-70-74(52(3)4)50-78(72-39-37-69(73)79(71)80(70)72)84(66-45-55(7)42-56(8)46-66)82-68(60-27-19-12-20-28-60)36-34-62-30-32-64(48-76(62)82)58-23-15-10-16-24-58/h9-52H,1-8H3
• InChIKey: NOPCOSVIFNLDAX-UHFFFAOYSA-N
• XLogP: 23.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.46
LogP ≤ 5	23.98
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(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 146180884) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cc(C)cc(N(c2c(-c3ccccc3)ccc3ccc(-c4ccccc4)cc23)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5c(-c6ccccc6)ccc6ccc(-c7ccccc7)cc56)cc(C(C)C)c5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is NOPCOSVIFNLDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68N2/c1-51(2)73-49-77(83(65-43-53(5)41-54(6)44-65)81-67(59-25-17-11-18-26-59)35-33-61-29-31-63(47-75(61)81)57-21-13-9-14-22-57)71-40-38-70-74(52(3)4)50-78(72-39-37-69(73)79(71)80(70)72)84(66-45-55(7)42-56(8)46-66)82-68(60-27-19-12-20-28-60)36-34-62-30-32-64(48-76(62)82)58-23-15-10-16-24-58/h9-52H,1-8H3.

What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1081.46 g/mol, XLogP of 23.98, 12 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(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 146180884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).