1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C46H29N3S — CID 176767051

About 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176767051) has the molecular formula C46H29N3S and a molecular weight of 667.90 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176767051
• Molecular Formula: C46H29N3S
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.28
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccc(-c6ccccc6)cc5)n4)c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H29N3S/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)46-47-40(29-41(48-46)38-19-11-18-37-36-17-8-10-21-44(36)50-45(37)38)33-26-27-43-39(28-33)35-16-7-9-20-42(35)49(43)34-14-5-2-6-15-34/h1-29H/i2D,5D,6D,7D,9D,14D,15D,16D,20D,26D,27D,28D
• InChIKey: SWKJMBZZOUZMSO-BODYKUSBSA-N
• XLogP: 12.61
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176767051) is 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccc(-c6ccccc6)cc5)n4)c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is SWKJMBZZOUZMSO-BODYKUSBSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)46-47-40(29-41(48-46)38-19-11-18-37-36-17-8-10-21-44(36)50-45(37)38)33-26-27-43-39(28-33)35-16-7-9-20-42(35)49(43)34-14-5-2-6-15-34/h1-29H/i2D,5D,6D,7D,9D,14D,15D,16D,20D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 667.90 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176767051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).