4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole

C43H28S3 — CID 123422142

IUPAC4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole
SMILESC1=CCc2c(sc3c(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)cccc23)CC1
InChIInChI=1S/C43H28S3/c1-2-11-32-35-17-8-14-29(41(35)44-38(32)20-3-1)26-23-27(30-15-9-18-36-33-12-4-6-21-39(33)45-42(30)36)25-28(24-26)31-16-10-19-37-34-13-5-7-22-40(34)46-43(31)37/h1-2,4-10,12-19,21-25H,3,11,20H2
InChIKeyDVXXTDSHFDDKRW-UHFFFAOYSA-N
MW640.90 g/mol
LogP13.68
Rot. Bonds3

About 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole (PubChem CID 123422142) has the molecular formula C43H28S3 and a molecular weight of 640.90 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole
PubChem CID123422142
Molecular FormulaC43H28S3
Molecular Weight640.90 g/mol
Exact Mass640.14
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole
SMILESC1=CCc2c(sc3c(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)cccc23)CC1
InChIInChI=1S/C43H28S3/c1-2-11-32-35-17-8-14-29(41(35)44-38(32)20-3-1)26-23-27(30-15-9-18-36-33-12-4-6-21-39(33)45-42(30)36)25-28(24-26)31-16-10-19-37-34-13-5-7-22-40(34)46-43(31)37/h1-2,4-10,12-19,21-25H,3,11,20H2
InChIKeyDVXXTDSHFDDKRW-UHFFFAOYSA-N
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
N-(4-dibenzothiophen-4-ylphenyl)-4-(6,7-dihydrodibenzothiophen-4-yl)-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 131994040
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole (CID 123422142) is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole is C1=CCc2c(sc3c(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)cccc23)CC1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole?
The InChIKey is DVXXTDSHFDDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28S3/c1-2-11-32-35-17-8-14-29(41(35)44-38(32)20-3-1)26-23-27(30-15-9-18-36-33-12-4-6-21-39(33)45-42(30)36)25-28(24-26)31-16-10-19-37-34-13-5-7-22-40(34)46-43(31)37/h1-2,4-10,12-19,21-25H,3,11,20H2.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole?
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole has a molecular weight of 640.90 g/mol, XLogP of 13.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole is sourced from PubChem (CID 123422142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).