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

C69H40N4OS — CID 177130442

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

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130442) has the molecular formula C69H40N4OS and a molecular weight of 980.22 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130442
• Molecular Formula: C69H40N4OS
• Molecular Weight: 980.22 g/mol
• Exact Mass: 979.34
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-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(-c2ccc3c4ccccc4c4ccccc4c3c2)n1
• InChI: InChI=1S/C69H40N4OS/c1-2-20-49-47(18-1)48-19-3-4-21-50(48)58-40-44(34-36-51(49)58)68-70-67(71-69(72-68)57-25-7-11-32-62(57)73-60-30-9-5-22-52(60)53-23-6-10-31-61(53)73)43-17-13-16-41(38-43)46-27-15-29-56-59-39-42(35-37-64(59)75-66(46)56)45-26-14-28-55-54-24-8-12-33-63(54)74-65(45)55/h1-40H/i5D,6D,9D,22D,23D,30D,31D
• InChIKey: WYMFJQYOLBKACF-XETZYXIWSA-N
• XLogP: 19.03
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.22
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130442) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-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-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-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(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.

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

The InChIKey is WYMFJQYOLBKACF-XETZYXIWSA-N. The full InChI is InChI=1S/C69H40N4OS/c1-2-20-49-47(18-1)48-19-3-4-21-50(48)58-40-44(34-36-51(49)58)68-70-67(71-69(72-68)57-25-7-11-32-62(57)73-60-30-9-5-22-52(60)53-23-6-10-31-61(53)73)43-17-13-16-41(38-43)46-27-15-29-56-59-39-42(35-37-64(59)75-66(46)56)45-26-14-28-55-54-24-8-12-33-63(54)74-65(45)55/h1-40H/i5D,6D,9D,22D,23D,30D,31D.

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

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 980.22 g/mol, XLogP of 19.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).