4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene

C42H26S3 — CID 144725280

IUPAC4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
SMILESC1=C(c2cccc3c2sc2ccccc23)C=C(c2cccc3c2sc2ccccc23)CC1c1cccc2c1sc1ccccc12
InChIInChI=1S/C42H26S3/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/h1-23,26H,24H2
InChIKeyNHMVIFNUOLETFZ-UHFFFAOYSA-N
MW626.87 g/mol
LogP13.44
Rot. Bonds3

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

4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene (PubChem CID 144725280) has the molecular formula C42H26S3 and a molecular weight of 626.87 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
PubChem CID144725280
Molecular FormulaC42H26S3
Molecular Weight626.87 g/mol
Exact Mass626.12
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
SMILESC1=C(c2cccc3c2sc2ccccc23)C=C(c2cccc3c2sc2ccccc23)CC1c1cccc2c1sc1ccccc12
InChIInChI=1S/C42H26S3/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/h1-23,26H,24H2
InChIKeyNHMVIFNUOLETFZ-UHFFFAOYSA-N
XLogP13.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
CID 123736761
4-cyclopropyldibenzothiophene
CID 54752889
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
CID 139518808
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
2-dibenzothiophen-4-ylaniline
CID 58050240
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(2-isocyanophenyl)dibenzothiophene
CID 170460075
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine
CID 144995517

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene (CID 144725280) is 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene is C1=C(c2cccc3c2sc2ccccc23)C=C(c2cccc3c2sc2ccccc23)CC1c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene?
The InChIKey is NHMVIFNUOLETFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S3/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/h1-23,26H,24H2.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene?
4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene has a molecular weight of 626.87 g/mol, XLogP of 13.44, 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)cyclohexa-1,5-dien-1-yl]dibenzothiophene is sourced from PubChem (CID 144725280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).