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

C54H34N2S — CID 172512031

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

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (PubChem CID 172512031) has the molecular formula C54H34N2S and a molecular weight of 772.12 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
• PubChem CID: 172512031
• Molecular Formula: C54H34N2S
• Molecular Weight: 772.12 g/mol
• Exact Mass: 771.43
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5c([2H])c([2H])c6c(sc7c([2H])c(-c8ccccc8)c([2H])c([2H])c76)c5[2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H34N2S/c1-3-12-35(13-4-1)37-16-11-17-41(30-37)55-49-20-9-7-18-43(49)47-31-38(23-28-51(47)55)39-24-29-52-48(32-39)44-19-8-10-21-50(44)56(52)42-25-27-46-45-26-22-40(36-14-5-2-6-15-36)33-53(45)57-54(46)34-42/h1-34H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: KXXTYCXANNNITE-JUPWAGFFSA-N
• XLogP: 15.25
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.12
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (CID 172512031) is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5c([2H])c([2H])c6c(sc7c([2H])c(-c8ccccc8)c([2H])c([2H])c76)c5[2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].

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

The InChIKey is KXXTYCXANNNITE-JUPWAGFFSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-12-35(13-4-1)37-16-11-17-41(30-37)55-49-20-9-7-18-43(49)47-31-38(23-28-51(47)55)39-24-29-52-48(32-39)44-19-8-10-21-50(44)56(52)42-25-27-46-45-26-22-40(36-14-5-2-6-15-36)33-53(45)57-54(46)34-42/h1-34H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

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

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole has a molecular weight of 772.12 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is sourced from PubChem (CID 172512031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).