1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C63H36N4O2S — CID 177130679

About 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130679) has the molecular formula C63H36N4O2S and a molecular weight of 920.12 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130679
• Molecular Formula: C63H36N4O2S
• Molecular Weight: 920.12 g/mol
• Exact Mass: 919.30
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3sc3ccc(-c5cccc6c5oc5ccccc56)cc34)c2)nc(-c2ccc3oc4ccccc4c3c2)n1
• InChI: InChI=1S/C63H36N4O2S/c1-6-25-52-43(16-1)44-17-2-7-26-53(44)67(52)54-27-8-3-20-49(54)63-65-61(64-62(66-63)40-30-32-57-50(36-40)46-19-5-9-28-55(46)68-57)39-15-11-14-37(34-39)42-22-13-24-48-51-35-38(31-33-58(51)70-60(42)48)41-21-12-23-47-45-18-4-10-29-56(45)69-59(41)47/h1-36H/i1D,2D,6D,16D,17D,25D,26D
• InChIKey: VDPOZOCSBIZJKP-LUPJAXTJSA-N
• XLogP: 17.47
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.12
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130679) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3sc3ccc(-c5cccc6c5oc5ccccc56)cc34)c2)nc(-c2ccc3oc4ccccc4c3c2)n1.

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is VDPOZOCSBIZJKP-LUPJAXTJSA-N. The full InChI is InChI=1S/C63H36N4O2S/c1-6-25-52-43(16-1)44-17-2-7-26-53(44)67(52)54-27-8-3-20-49(54)63-65-61(64-62(66-63)40-30-32-57-50(36-40)46-19-5-9-28-55(46)68-57)39-15-11-14-37(34-39)42-22-13-24-48-51-35-38(31-33-58(51)70-60(42)48)41-21-12-23-47-45-18-4-10-29-56(45)69-59(41)47/h1-36H/i1D,2D,6D,16D,17D,25D,26D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 920.12 g/mol, XLogP of 17.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).