1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H58N8 — CID 176881504

About 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 176881504) has the molecular formula C68H58N8 and a molecular weight of 987.27 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 176881504
• Molecular Formula: C68H58N8
• Molecular Weight: 987.27 g/mol
• Exact Mass: 986.48
• IUPAC Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1cc(C(C)C)c2ccc3c(N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c(C)cccc4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C68H58N8/c1-41(2)55-39-57(75(61-43(5)23-21-24-44(61)6)67-71-63(47-27-13-9-14-28-47)69-64(72-67)48-29-15-10-16-30-48)53-38-36-52-56(42(3)4)40-58(54-37-35-51(55)59(53)60(52)54)76(62-45(7)25-22-26-46(62)8)68-73-65(49-31-17-11-18-32-49)70-66(74-68)50-33-19-12-20-34-50/h9-42H,1-8H3
• InChIKey: SWUHLBJEPJYBKD-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 83.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.27
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 176881504) is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cccc(C)c1N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1cc(C(C)C)c2ccc3c(N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c(C)cccc4C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is SWUHLBJEPJYBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58N8/c1-41(2)55-39-57(75(61-43(5)23-21-24-44(61)6)67-71-63(47-27-13-9-14-28-47)69-64(72-67)48-29-15-10-16-30-48)53-38-36-52-56(42(3)4)40-58(54-37-35-51(55)59(53)60(52)54)76(62-45(7)25-22-26-46(62)8)68-73-65(49-31-17-11-18-32-49)70-66(74-68)50-33-19-12-20-34-50/h9-42H,1-8H3.

What are the key properties of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 987.27 g/mol, XLogP of 18.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).