4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene

C42H28S3 — CID 123736761

IUPAC4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
SMILESC1=Cc2c(sc3c(C4=CC(c5cccc6c5sc5ccccc56)CC(c5cccc6c5sc5ccccc56)=C4)cccc23)CC1
InChIInChI=1S/C42H28S3/c1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36/h1-5,7-20,23-25H,6,21-22H2
InChIKeyVZIFWWXNRVHWDV-UHFFFAOYSA-N
MW628.89 g/mol
LogP13.25
Rot. Bonds3

About 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene

4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene (PubChem CID 123736761) has the molecular formula C42H28S3 and a molecular weight of 628.89 g/mol. Its IUPAC name is 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
PubChem CID123736761
Molecular FormulaC42H28S3
Molecular Weight628.89 g/mol
Exact Mass628.14
IUPAC Name4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
SMILESC1=Cc2c(sc3c(C4=CC(c5cccc6c5sc5ccccc56)CC(c5cccc6c5sc5ccccc56)=C4)cccc23)CC1
InChIInChI=1S/C42H28S3/c1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36/h1-5,7-20,23-25H,6,21-22H2
InChIKeyVZIFWWXNRVHWDV-UHFFFAOYSA-N
XLogP13.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
CID 144725280
N-(4-dibenzothiophen-4-ylphenyl)-4-(6,7-dihydrodibenzothiophen-4-yl)-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 131994040
2-dibenzothiophen-4-yl-4-(6,7-dihydrodibenzothiophen-4-yl)-6-(2-naphthalen-1-yl-3,6-diphenylphenyl)-1,3,5-triazine
CID 163606738
3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline
CID 126596666
4-cyclopropyldibenzothiophene
CID 54752889
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole
CID 123422142
1-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)dibenzothiophen-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 170203697
6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene
CID 123548738
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
CID 89016439

Frequently Asked Questions

What is the IUPAC name of 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The IUPAC name of 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene (CID 123736761) is 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene.
What is the SMILES notation for 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The canonical SMILES for 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene is C1=Cc2c(sc3c(C4=CC(c5cccc6c5sc5ccccc56)CC(c5cccc6c5sc5ccccc56)=C4)cccc23)CC1.
What is the InChIKey of 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The InChIKey is VZIFWWXNRVHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28S3/c1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36/h1-5,7-20,23-25H,6,21-22H2.
What are the key properties of 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene has a molecular weight of 628.89 g/mol, XLogP of 13.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene is sourced from PubChem (CID 123736761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).