1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole

C45H27N5S — CID 177267764

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 177267764) has the molecular formula C45H27N5S and a molecular weight of 685.91 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177267764
• Molecular Formula: C45H27N5S
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2cccc(-c3cccc4sc5ccccc5c34)c2)nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)n1
• InChI: InChI=1S/C45H27N5S/c1-6-21-36-31(15-1)32-16-2-7-22-37(32)49(36)44-46-43(47-45(48-44)50-38-23-8-3-17-33(38)34-18-4-9-24-39(34)50)29-14-11-13-28(27-29)30-20-12-26-41-42(30)35-19-5-10-25-40(35)51-41/h1-27H/i1D,2D,3D,4D,6D,7D,8D,9D,15D,16D,17D,18D,21D,22D,23D,24D
• InChIKey: CUKWPMLZMCKOHT-WHLOYQLGSA-N
• XLogP: 11.77
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole (CID 177267764) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2cccc(-c3cccc4sc5ccccc5c34)c2)nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)n1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is CUKWPMLZMCKOHT-WHLOYQLGSA-N. The full InChI is InChI=1S/C45H27N5S/c1-6-21-36-31(15-1)32-16-2-7-22-37(32)49(36)44-46-43(47-45(48-44)50-38-23-8-3-17-33(38)34-18-4-9-24-39(34)50)29-14-11-13-28(27-29)30-20-12-26-41-42(30)35-19-5-10-25-40(35)51-41/h1-27H/i1D,2D,3D,4D,6D,7D,8D,9D,15D,16D,17D,18D,21D,22D,23D,24D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 685.91 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177267764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).