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

C39H22N4OS — CID 176637265

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

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176637265) has the molecular formula C39H22N4OS and a molecular weight of 611.80 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176637265
• Molecular Formula: C39H22N4OS
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.26
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c3c3c([2H])c([2H])c([2H])c([2H])c3n2-c2nc(-c3ccccc3)nc(-c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)n2)c1[2H]
• InChI: InChI=1S/C39H22N4OS/c1-2-11-23(12-3-1)37-40-38(29-17-10-16-27-25-14-6-9-20-33(25)45-36(27)29)42-39(41-37)43-30-18-7-4-15-28(30)34-31(43)22-21-26-24-13-5-8-19-32(24)44-35(26)34/h1-22H/i4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: YMEYKZNACGDKFV-PSLHQTLTSA-N
• XLogP: 10.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	10.57
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-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 176637265) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c3c3c([2H])c([2H])c([2H])c([2H])c3n2-c2nc(-c3ccccc3)nc(-c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)n2)c1[2H].

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

The InChIKey is YMEYKZNACGDKFV-PSLHQTLTSA-N. The full InChI is InChI=1S/C39H22N4OS/c1-2-11-23(12-3-1)37-40-38(29-17-10-16-27-25-14-6-9-20-33(25)45-36(27)29)42-39(41-37)43-30-18-7-4-15-28(30)34-31(43)22-21-26-24-13-5-8-19-32(24)44-35(26)34/h1-22H/i4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D.

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

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 611.80 g/mol, XLogP of 10.57, 3 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-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176637265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).