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

C46H29N5 — CID 171578607

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

9-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171578607) has the molecular formula C46H29N5 and a molecular weight of 663.85 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-2-(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-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 171578607
• Molecular Formula: C46H29N5
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.32
• IUPAC Name: 9-[6-carbazol-9-yl-2-(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(-c2nc(-n3c4ccccc4c4ccccc43)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c1[2H]
• InChI: InChI=1S/C46H29N5/c1-8-22-37-30(15-1)31-16-2-9-23-38(31)49(37)43-28-14-7-21-36(43)46-47-44(50-39-24-10-3-17-32(39)33-18-4-11-25-40(33)50)29-45(48-46)51-41-26-12-5-19-34(41)35-20-6-13-27-42(35)51/h1-29H/i3D,4D,7D,10D,11D,14D,17D,18D,21D,24D,25D,28D
• InChIKey: AMWTUBAAIJKQJY-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-[6-carbazol-9-yl-2-(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-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171578607) is 9-[6-carbazol-9-yl-2-(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-[6-carbazol-9-yl-2-(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-[6-carbazol-9-yl-2-(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(-c2nc(-n3c4ccccc4c4ccccc43)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c1[2H].

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

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

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

9-[6-carbazol-9-yl-2-(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-[6-carbazol-9-yl-2-(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 171578607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).