[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone

C38H22O2S3 — CID 91599500

IUPAC[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone
SMILESO=C(c1ccc2sc3ccc(C(=O)c4cccc5c4sc4ccccc45)cc3c2c1)c1cccc2c3c(sc12)C=CCC3
InChIInChI=1S/C38H22O2S3/c39-35(27-11-5-9-25-23-7-1-3-13-31(23)42-37(25)27)21-15-17-33-29(19-21)30-20-22(16-18-34(30)41-33)36(40)28-12-6-10-26-24-8-2-4-14-32(24)43-38(26)28/h1,3-7,9-20H,2,8H2
InChIKeyOTBQTAWYSMCEFE-UHFFFAOYSA-N
MW606.79 g/mol
LogP11.06
Rot. Bonds4

About [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone

[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone (PubChem CID 91599500) has the molecular formula C38H22O2S3 and a molecular weight of 606.79 g/mol. Its IUPAC name is [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone.

Molecular Properties

Compound Name[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone
PubChem CID91599500
Molecular FormulaC38H22O2S3
Molecular Weight606.79 g/mol
Exact Mass606.08
IUPAC Name[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone
SMILESO=C(c1ccc2sc3ccc(C(=O)c4cccc5c4sc4ccccc45)cc3c2c1)c1cccc2c3c(sc12)C=CCC3
InChIInChI=1S/C38H22O2S3/c39-35(27-11-5-9-25-23-7-1-3-13-31(23)42-37(25)27)21-15-17-33-29(19-21)30-20-22(16-18-34(30)41-33)36(40)28-12-6-10-26-24-8-2-4-14-32(24)43-38(26)28/h1,3-7,9-20H,2,8H2
InChIKeyOTBQTAWYSMCEFE-UHFFFAOYSA-N
XLogP11.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
[2-(dibenzothiophene-2-carbonyl)phenyl]-(4-methylphenyl)methanone
CID 71619385
[6-(4-fluorobenzoyl)dibenzothiophen-3-yl]-(4-fluorophenyl)methanone
CID 139628900
2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 163723374
dibenzothiophen-2-yl-[2-(trioxidanylsulfanyl)phenyl]methanone
CID 58978710
(6-benzoyldibenzothiophen-4-yl)-phenylmethanone
CID 141384650
8,9-dihydrodibenzothiophen-2-amine
CID 129172968
(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine
CID 166796346
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 142289844
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909
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

Frequently Asked Questions

What is the IUPAC name of [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone?
The IUPAC name of [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone (CID 91599500) is [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone.
What is the SMILES notation for [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone?
The canonical SMILES for [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone is O=C(c1ccc2sc3ccc(C(=O)c4cccc5c4sc4ccccc45)cc3c2c1)c1cccc2c3c(sc12)C=CCC3.
What is the InChIKey of [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone?
The InChIKey is OTBQTAWYSMCEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O2S3/c39-35(27-11-5-9-25-23-7-1-3-13-31(23)42-37(25)27)21-15-17-33-29(19-21)30-20-22(16-18-34(30)41-33)36(40)28-12-6-10-26-24-8-2-4-14-32(24)43-38(26)28/h1,3-7,9-20H,2,8H2.
What are the key properties of [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone?
[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone has a molecular weight of 606.79 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone is sourced from PubChem (CID 91599500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).