8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one

C47H25F6NO2S — CID 135252646

IUPAC8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C47H25F6NO2S/c48-46(49,50)30-18-28(19-31(22-30)47(51,52)53)29-20-35(45-38(21-29)41(55)25-42(56-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54-39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)57-44(37)24-40(36)54/h1-25H
InChIKeyZYIDRDYBUMFBDT-UHFFFAOYSA-N
MW781.78 g/mol
LogP14.30
Rot. Bonds4

About 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one

8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one (PubChem CID 135252646) has the molecular formula C47H25F6NO2S and a molecular weight of 781.78 g/mol. Its IUPAC name is 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one
PubChem CID135252646
Molecular FormulaC47H25F6NO2S
Molecular Weight781.78 g/mol
Exact Mass781.15
IUPAC Name8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C47H25F6NO2S/c48-46(49,50)30-18-28(19-31(22-30)47(51,52)53)29-20-35(45-38(21-29)41(55)25-42(56-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54-39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)57-44(37)24-40(36)54/h1-25H
InChIKeyZYIDRDYBUMFBDT-UHFFFAOYSA-N
XLogP14.30
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one?
The IUPAC name of 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one (CID 135252646) is 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.
What is the InChIKey of 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one?
The InChIKey is ZYIDRDYBUMFBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25F6NO2S/c48-46(49,50)30-18-28(19-31(22-30)47(51,52)53)29-20-35(45-38(21-29)41(55)25-42(56-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54-39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)57-44(37)24-40(36)54/h1-25H.
What are the key properties of 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one?
8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one has a molecular weight of 781.78 g/mol, XLogP of 14.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[3,5-bis(trifluoromethyl)phenyl]-2-phenylchromen-4-one is sourced from PubChem (CID 135252646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).