4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene

C30H26S — CID 139307562

IUPAC4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
SMILESC1=CCC(C2=CCC(C3=CCC(c4cccc5c4sc4ccccc45)C=C3)C=C2)C=C1
InChIInChI=1S/C30H26S/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-10-6-11-28-27-9-4-5-12-29(27)31-30(26)28/h1-7,9-15,17-19,21,23,25H,8,16,20H2
InChIKeyVFZBXLVCGOUOIS-UHFFFAOYSA-N
MW418.61 g/mol
LogP8.66
Rot. Bonds3

About 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene

4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene (PubChem CID 139307562) has the molecular formula C30H26S and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
PubChem CID139307562
Molecular FormulaC30H26S
Molecular Weight418.61 g/mol
Exact Mass418.18
IUPAC Name4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
SMILESC1=CCC(C2=CCC(C3=CCC(c4cccc5c4sc4ccccc45)C=C3)C=C2)C=C1
InChIInChI=1S/C30H26S/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-10-6-11-28-27-9-4-5-12-29(27)31-30(26)28/h1-7,9-15,17-19,21,23,25H,8,16,20H2
InChIKeyVFZBXLVCGOUOIS-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene with MolForge

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Related Compounds

5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
CID 163610025
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951
4-cyclopropyldibenzothiophene
CID 54752889
4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166702091
N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129301012
[(1R)-1-cyclohexa-2,4-dien-1-yl-2-dibenzothiophen-4-ylethyl]hydrazine
CID 118686764
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
N-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)-5-phenyl-N-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-c]carbazol-2-amine
CID 163742655
4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
CID 144725280
1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
CID 166689865
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
6-[3-[6-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-2-yl)dibenzofuran-1-yl]phenyl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166744600

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene?
The IUPAC name of 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene (CID 139307562) is 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene.
What is the SMILES notation for 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene?
The canonical SMILES for 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene is C1=CCC(C2=CCC(C3=CCC(c4cccc5c4sc4ccccc45)C=C3)C=C2)C=C1.
What is the InChIKey of 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene?
The InChIKey is VFZBXLVCGOUOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26S/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-10-6-11-28-27-9-4-5-12-29(27)31-30(26)28/h1-7,9-15,17-19,21,23,25H,8,16,20H2.
What are the key properties of 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene?
4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene has a molecular weight of 418.61 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene is sourced from PubChem (CID 139307562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).