1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine

C54H46N8 — CID 177074261

About 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine

1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine (PubChem CID 177074261) has the molecular formula C54H46N8 and a molecular weight of 811.04 g/mol. Its IUPAC name is 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine
• PubChem CID: 177074261
• Molecular Formula: C54H46N8
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.41
• IUPAC Name: 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine
• SMILES: [2H]c1c(C)c([2H])c(C)c(N(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(C)c([2H])c(C)c([2H])c2C)c1C
• InChI: InChI=1S/C54H46N8/c1-35-31-37(3)47(38(4)32-35)61(48-39(5)33-36(2)34-40(48)6)45-27-29-46(30-28-45)62(53-57-49(41-19-11-7-12-20-41)55-50(58-53)42-21-13-8-14-22-42)54-59-51(43-23-15-9-16-24-43)56-52(60-54)44-25-17-10-18-26-44/h7-34H,1-6H3/i31D,32D,33D,34D
• InChIKey: HLQJOWIIQTZCDO-FQFBMFJUSA-N
• XLogP: 13.51
• TPSA: 83.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine?

The IUPAC name of 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine (CID 177074261) is 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine is [2H]c1c(C)c([2H])c(C)c(N(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(C)c([2H])c(C)c([2H])c2C)c1C.

What is the InChIKey of 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine?

The InChIKey is HLQJOWIIQTZCDO-FQFBMFJUSA-N. The full InChI is InChI=1S/C54H46N8/c1-35-31-37(3)47(38(4)32-35)61(48-39(5)33-36(2)34-40(48)6)45-27-29-46(30-28-45)62(53-57-49(41-19-11-7-12-20-41)55-50(58-53)42-21-13-8-14-22-42)54-59-51(43-23-15-9-16-24-43)56-52(60-54)44-25-17-10-18-26-44/h7-34H,1-6H3/i31D,32D,33D,34D.

What are the key properties of 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine?

1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine has a molecular weight of 811.04 g/mol, XLogP of 13.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-bis(3,5-dideuterio-2,4,6-trimethylphenyl)-4-N,4-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 177074261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).