1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

C40H27N3 — CID 171437987

About 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 171437987) has the molecular formula C40H27N3 and a molecular weight of 565.77 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• PubChem CID: 171437987
• Molecular Formula: C40H27N3
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.32
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4[2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C40H27N3/c1-4-13-28(14-5-1)36-27-37(42-40(41-36)29-15-6-2-7-16-29)32-18-12-17-30(25-32)31-23-24-35-34-21-10-11-22-38(34)43(39(35)26-31)33-19-8-3-9-20-33/h1-27H/i3D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: HASCZZGVIMSYCN-NBQBLRCQSA-N
• XLogP: 10.24
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (CID 171437987) is 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4[2H])c([2H])c32)c([2H])c1[2H].

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

The InChIKey is HASCZZGVIMSYCN-NBQBLRCQSA-N. The full InChI is InChI=1S/C40H27N3/c1-4-13-28(14-5-1)36-27-37(42-40(41-36)29-15-6-2-7-16-29)32-18-12-17-30(25-32)31-23-24-35-34-21-10-11-22-38(34)43(39(35)26-31)33-19-8-3-9-20-33/h1-27H/i3D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

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

1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 565.77 g/mol, XLogP of 10.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 171437987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).