1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

C36H22S — CID 166047006

IUPAC1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C36H22S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-22H/i5D,6D,8D,15D,16D,17D,18D
InChIKeyQKVWPNRUXZYLQV-QIYJHOJJSA-N
MW493.68 g/mol
LogP10.85
Rot. Bonds2

About 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 166047006) has the molecular formula C36H22S and a molecular weight of 493.68 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
PubChem CID166047006
Molecular FormulaC36H22S
Molecular Weight493.68 g/mol
Exact Mass493.19
IUPAC Name1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C36H22S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-22H/i5D,6D,8D,15D,16D,17D,18D
InChIKeyQKVWPNRUXZYLQV-QIYJHOJJSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 168748857
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 177115898
1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 169280094
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749005
8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 168734814

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 166047006) is 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is [2H]c1c([2H])c([2H])c2c(sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c([2H])c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The InChIKey is QKVWPNRUXZYLQV-QIYJHOJJSA-N. The full InChI is InChI=1S/C36H22S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-22H/i5D,6D,8D,15D,16D,17D,18D.
What are the key properties of 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 493.68 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 166047006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).