2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene

C54H32S4 — CID 90291981

IUPAC2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
SMILESC1=C(c2ccc3sc4ccccc4c3c2)C=C(c2ccc3sc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c3c2)CC1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C54H32S4/c1-4-10-47-39(7-1)42-26-31(13-18-50(42)55-47)32-14-19-53-45(27-32)46-30-35(17-22-54(46)58-53)38-24-36(33-15-20-51-43(28-33)40-8-2-5-11-48(40)56-51)23-37(25-38)34-16-21-52-44(29-34)41-9-3-6-12-49(41)57-52/h1-24,26-30,37H,25H2
InChIKeyZCRGZHXNWUVYCJ-UHFFFAOYSA-N
MW809.12 g/mol
LogP17.48
Rot. Bonds4

About 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene

2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene (PubChem CID 90291981) has the molecular formula C54H32S4 and a molecular weight of 809.12 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
PubChem CID90291981
Molecular FormulaC54H32S4
Molecular Weight809.12 g/mol
Exact Mass808.14
IUPAC Name2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
SMILESC1=C(c2ccc3sc4ccccc4c3c2)C=C(c2ccc3sc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c3c2)CC1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C54H32S4/c1-4-10-47-39(7-1)42-26-31(13-18-50(42)55-47)32-14-19-53-45(27-32)46-30-35(17-22-54(46)58-53)38-24-36(33-15-20-51-43(28-33)40-8-2-5-11-48(40)56-51)23-37(25-38)34-16-21-52-44(29-34)41-9-3-6-12-49(41)57-52/h1-24,26-30,37H,25H2
InChIKeyZCRGZHXNWUVYCJ-UHFFFAOYSA-N
XLogP17.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(3-methyl-4-propan-2-ylcyclopenta-1,4-dien-1-yl)dibenzothiophene
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CID 118465203
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
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CID 118490703
2-cyclohexyldibenzothiophene
CID 154097064
2-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)carbazol-9-yl]-8-(3,5-diphenylphenyl)-5,10-diphenylphenazine
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2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
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2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 155203986

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The IUPAC name of 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene (CID 90291981) is 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene.
What is the SMILES notation for 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The canonical SMILES for 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene is C1=C(c2ccc3sc4ccccc4c3c2)C=C(c2ccc3sc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c3c2)CC1c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
The InChIKey is ZCRGZHXNWUVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S4/c1-4-10-47-39(7-1)42-26-31(13-18-50(42)55-47)32-14-19-53-45(27-32)46-30-35(17-22-54(46)58-53)38-24-36(33-15-20-51-43(28-33)40-8-2-5-11-48(40)56-51)23-37(25-38)34-16-21-52-44(29-34)41-9-3-6-12-49(41)57-52/h1-24,26-30,37H,25H2.
What are the key properties of 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene?
2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene has a molecular weight of 809.12 g/mol, XLogP of 17.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-8-[3,5-di(dibenzothiophen-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene is sourced from PubChem (CID 90291981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).