1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole

C49H32N4 — CID 170536831

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (PubChem CID 170536831) has the molecular formula C49H32N4 and a molecular weight of 684.87 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• PubChem CID: 170536831
• Molecular Formula: C49H32N4
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.31
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5ccccc45)cc3)n2)c1
• InChI: InChI=1S/C49H32N4/c1-3-14-33(15-4-1)38-30-39(32-40(31-38)53-45-24-11-9-21-43(45)44-22-10-12-25-46(44)53)49-51-47(36-17-5-2-6-18-36)50-48(52-49)37-28-26-35(27-29-37)42-23-13-19-34-16-7-8-20-41(34)42/h1-32H/i9D,10D,11D,12D,21D,22D,24D,25D
• InChIKey: BVZAYGNKNLTAJH-KQIATUETSA-N
• XLogP: 12.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (CID 170536831) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5ccccc45)cc3)n2)c1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The InChIKey is BVZAYGNKNLTAJH-KQIATUETSA-N. The full InChI is InChI=1S/C49H32N4/c1-3-14-33(15-4-1)38-30-39(32-40(31-38)53-45-24-11-9-21-43(45)44-22-10-12-25-46(44)53)49-51-47(36-17-5-2-6-18-36)50-48(52-49)37-28-26-35(27-29-37)42-23-13-19-34-16-7-8-20-41(34)42/h1-32H/i9D,10D,11D,12D,21D,22D,24D,25D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole has a molecular weight of 684.87 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 170536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).