1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

C51H30N4OS — CID 176637275

About 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176637275) has the molecular formula C51H30N4OS and a molecular weight of 770.04 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176637275
• Molecular Formula: C51H30N4OS
• Molecular Weight: 770.04 g/mol
• Exact Mass: 769.36
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c7oc8c([2H])c([2H])c([2H])c([2H])c8c7c([2H])c([2H])c65)c([2H])c4[2H])n3)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H30N4OS/c1-2-11-31(12-3-1)33-13-10-14-34(29-33)50-52-49(53-51(54-50)35-23-26-39-38-16-6-9-20-45(38)57-46(39)30-35)32-21-24-36(25-22-32)55-42-18-7-4-17-41(42)47-43(55)28-27-40-37-15-5-8-19-44(37)56-48(40)47/h1-30H/i1D,2D,3D,4D,5D,7D,8D,10D,11D,12D,13D,14D,15D,17D,18D,19D,21D,22D,24D,25D,27D,28D,29D
• InChIKey: XWMMSLNILNRVID-IFSLONLZSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 176637275) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c7oc8c([2H])c([2H])c([2H])c([2H])c8c7c([2H])c([2H])c65)c([2H])c4[2H])n3)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is XWMMSLNILNRVID-IFSLONLZSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-2-11-31(12-3-1)33-13-10-14-34(29-33)50-52-49(53-51(54-50)35-23-26-39-38-16-6-9-20-45(38)57-46(39)30-35)32-21-24-36(25-22-32)55-42-18-7-4-17-41(42)47-43(55)28-27-40-37-15-5-8-19-44(37)56-48(40)47/h1-30H/i1D,2D,3D,4D,5D,7D,8D,10D,11D,12D,13D,14D,15D,17D,18D,19D,21D,22D,24D,25D,27D,28D,29D.

What are the key properties of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 770.04 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,5,6-tetradeuterio-4-[4-dibenzothiophen-3-yl-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176637275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).