9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C46H29N5 — CID 171578640

About 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171578640) has the molecular formula C46H29N5 and a molecular weight of 663.85 g/mol. Its IUPAC name is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 171578640
• Molecular Formula: C46H29N5
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.32
• IUPAC Name: 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3ccccc32)c(-c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4ccccc4c4ccccc43)n2)c1[2H]
• InChI: InChI=1S/C46H29N5/c1-8-22-38-30(15-1)31-16-2-9-23-39(31)49(38)44-28-14-7-21-36(44)37-29-45(50-40-24-10-3-17-32(40)33-18-4-11-25-41(33)50)48-46(47-37)51-42-26-12-5-19-34(42)35-20-6-13-27-43(35)51/h1-29H/i3D,4D,7D,10D,11D,14D,17D,18D,21D,24D,25D,28D
• InChIKey: VMOSFQBWLJSXRV-WDIAPVQRSA-N
• XLogP: 11.43
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171578640) is 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3ccccc32)c(-c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4ccccc4c4ccccc43)n2)c1[2H].

What is the InChIKey of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is VMOSFQBWLJSXRV-WDIAPVQRSA-N. The full InChI is InChI=1S/C46H29N5/c1-8-22-38-30(15-1)31-16-2-9-23-39(31)49(38)44-28-14-7-21-36(44)37-29-45(50-40-24-10-3-17-32(40)33-18-4-11-25-41(33)50)48-46(47-37)51-42-26-12-5-19-34(42)35-20-6-13-27-43(35)51/h1-29H/i3D,4D,7D,10D,11D,14D,17D,18D,21D,24D,25D,28D.

What are the key properties of 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 663.85 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 171578640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).