3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene

C18H11ClS — CID 177107425

IUPAC3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(Cl)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C18H11ClS/c19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12/h1-11H/i4D,7D,8D,9D,10D,11D
InChIKeyBTLPBMCBGYZYEN-ZTDJJCDESA-N
MW300.84 g/mol
LogP6.37
Rot. Bonds1

About 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene

3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene (PubChem CID 177107425) has the molecular formula C18H11ClS and a molecular weight of 300.84 g/mol. Its IUPAC name is 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene.

Molecular Properties

Compound Name3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene
PubChem CID177107425
Molecular FormulaC18H11ClS
Molecular Weight300.84 g/mol
Exact Mass300.06
IUPAC Name3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(Cl)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C18H11ClS/c19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12/h1-11H/i4D,7D,8D,9D,10D,11D
InChIKeyBTLPBMCBGYZYEN-ZTDJJCDESA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.84
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107441
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene
CID 171588864
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
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
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748625
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene?
The IUPAC name of 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene (CID 177107425) is 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene.
What is the SMILES notation for 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene?
The canonical SMILES for 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene is [2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(Cl)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene?
The InChIKey is BTLPBMCBGYZYEN-ZTDJJCDESA-N. The full InChI is InChI=1S/C18H11ClS/c19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12/h1-11H/i4D,7D,8D,9D,10D,11D.
What are the key properties of 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene?
3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene has a molecular weight of 300.84 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene is sourced from PubChem (CID 177107425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).