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4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine

C48H30F3N3S — CID 155327171

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1cncc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C(F)(F)F)cc4)cc3c12
InChIInChI=1S/C48H30F3N3S/c1-29-37(30-10-4-2-5-11-30)26-41(31-12-6-3-7-13-31)53-47(29)40-27-52-28-45-46(40)39-25-33(17-23-44(39)55-45)32-16-22-43-38(24-32)36-14-8-9-15-42(36)54(43)35-20-18-34(19-21-35)48(49,50)51/h2-28H,1H3
InChIKeyUPCOLZIRORHVCO-UHFFFAOYSA-N
MW737.85 g/mol
LogP13.94
Rot. Bonds5

About 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine

4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155327171) has the molecular formula C48H30F3N3S and a molecular weight of 737.85 g/mol. Its IUPAC name is 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID155327171
Molecular FormulaC48H30F3N3S
Molecular Weight737.85 g/mol
Exact Mass737.21
IUPAC Name4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1cncc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C(F)(F)F)cc4)cc3c12
InChIInChI=1S/C48H30F3N3S/c1-29-37(30-10-4-2-5-11-30)26-41(31-12-6-3-7-13-31)53-47(29)40-27-52-28-45-46(40)39-25-33(17-23-44(39)55-45)32-16-22-43-38(24-32)36-14-8-9-15-42(36)54(43)35-20-18-34(19-21-35)48(49,50)51/h2-28H,1H3
InChIKeyUPCOLZIRORHVCO-UHFFFAOYSA-N
XLogP13.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.85
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine (CID 155327171) is 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine is Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1cncc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C(F)(F)F)cc4)cc3c12.
What is the InChIKey of 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UPCOLZIRORHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F3N3S/c1-29-37(30-10-4-2-5-11-30)26-41(31-12-6-3-7-13-31)53-47(29)40-27-52-28-45-46(40)39-25-33(17-23-44(39)55-45)32-16-22-43-38(24-32)36-14-8-9-15-42(36)54(43)35-20-18-34(19-21-35)48(49,50)51/h2-28H,1H3.
What are the key properties of 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?
4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 737.85 g/mol, XLogP of 13.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4,6-diphenyl-2-pyridinyl)-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155327171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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