1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole

C45H29N5 — CID 177267866

About 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole

1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 177267866) has the molecular formula C45H29N5 and a molecular weight of 651.84 g/mol. Its IUPAC name is 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177267866
• Molecular Formula: C45H29N5
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.32
• IUPAC Name: 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])cc([2H])c([2H])c1n2-c1nc(-c2ccccc2-c2ccccc2-c2ccccc2)nc(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])cc([2H])c([2H])c32)n1
• InChI: InChI=1S/C45H29N5/c1-2-16-30(17-3-1)31-18-4-5-19-32(31)33-20-6-7-25-38(33)43-46-44(49-39-26-12-8-21-34(39)35-22-9-13-27-40(35)49)48-45(47-43)50-41-28-14-10-23-36(41)37-24-11-15-29-42(37)50/h1-29H/i8D,10D,13D,15D,21D,22D,23D,24D,26D,27D,28D,29D
• InChIKey: NYNWGSVWHJUVHQ-DVOWDKCBSA-N
• XLogP: 11.07
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 177267866) is 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])cc([2H])c([2H])c1n2-c1nc(-c2ccccc2-c2ccccc2-c2ccccc2)nc(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])cc([2H])c([2H])c32)n1.

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

The InChIKey is NYNWGSVWHJUVHQ-DVOWDKCBSA-N. The full InChI is InChI=1S/C45H29N5/c1-2-16-30(17-3-1)31-18-4-5-19-32(31)33-20-6-7-25-38(33)43-46-44(49-39-26-12-8-21-34(39)35-22-9-13-27-40(35)49)48-45(47-43)50-41-28-14-10-23-36(41)37-24-11-15-29-42(37)50/h1-29H/i8D,10D,13D,15D,21D,22D,23D,24D,26D,27D,28D,29D.

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

1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 651.84 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,8-hexadeuterio-9-[4-(1,2,4,5,6,8-hexadeuteriocarbazol-9-yl)-6-[2-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177267866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).