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

C47H27F6NO3S — CID 145233190

IUPAC6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2c1cc(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)cc2-c1ccc([N+]2([O-])c3ccccc3-c3cc4c(cc32)sc2ccccc24)cc1
InChIInChI=1S/C47H27F6NO3S/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(57-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54(56)39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)58-44(37)24-40(36)54/h1-24,42H,25H2
InChIKeyRVRXTAVGNKZCIH-UHFFFAOYSA-N
MW799.79 g/mol
LogP14.58
Rot. Bonds4

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

6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 145233190) has the molecular formula C47H27F6NO3S and a molecular weight of 799.79 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID145233190
Molecular FormulaC47H27F6NO3S
Molecular Weight799.79 g/mol
Exact Mass799.16
IUPAC Name6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2c1cc(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)cc2-c1ccc([N+]2([O-])c3ccccc3-c3cc4c(cc32)sc2ccccc24)cc1
InChIInChI=1S/C47H27F6NO3S/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(57-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54(56)39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)58-44(37)24-40(36)54/h1-24,42H,25H2
InChIKeyRVRXTAVGNKZCIH-UHFFFAOYSA-N
XLogP14.58
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.79
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one (CID 145233190) is 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one is O=C1CC(c2ccccc2)Oc2c1cc(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)cc2-c1ccc([N+]2([O-])c3ccccc3-c3cc4c(cc32)sc2ccccc24)cc1.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is RVRXTAVGNKZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27F6NO3S/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(57-45)27-8-2-1-3-9-27)26-14-16-32(17-15-26)54(56)39-12-6-4-10-33(39)36-23-37-34-11-5-7-13-43(34)58-44(37)24-40(36)54/h1-24,42H,25H2.
What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one?
6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 799.79 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)phenyl]-8-[4-(7-oxido-[1]benzothiolo[2,3-b]carbazol-7-ium-7-yl)phenyl]-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 145233190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).