CID 139733374

C49H32BF12NO2S — CID 139733374

IUPAC—
SMILESFC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H16BF12.C21H16NO2S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;22-15-17-11-13-18(14-12-17)21(23)16-25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H;1-14H,16H2/q-1;+1
InChIKeySDHNZJYPDOLNOF-UHFFFAOYSA-N
MW937.65 g/mol
LogP11.50
Rot. Bonds9

About CID 139733374

CID 139733374 (PubChem CID 139733374) has the molecular formula C49H32BF12NO2S and a molecular weight of 937.65 g/mol.

Molecular Properties

Compound NameCID 139733374
PubChem CID139733374
Molecular FormulaC49H32BF12NO2S
Molecular Weight937.65 g/mol
Exact Mass937.21
IUPAC Name—
SMILESFC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H16BF12.C21H16NO2S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;22-15-17-11-13-18(14-12-17)21(23)16-25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H;1-14H,16H2/q-1;+1
InChIKeySDHNZJYPDOLNOF-UHFFFAOYSA-N
XLogP11.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.65
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 139733083
CID 139733083
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
CID 139733365
CID 139733365
4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738476
CID 139733562
CID 139733562
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740421
CID 139733367
CID 139733367
CID 139732941
CID 139732941
CID 139733506
CID 139733506
CID 175394574
CID 175394574
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275

Frequently Asked Questions

What is the IUPAC name of CID 139733374?
The IUPAC name of CID 139733374 (CID 139733374) is not available.
What is the SMILES notation for CID 139733374?
The canonical SMILES for CID 139733374 is FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139733374?
The InChIKey is SDHNZJYPDOLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BF12.C21H16NO2S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;22-15-17-11-13-18(14-12-17)21(23)16-25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H;1-14H,16H2/q-1;+1.
What are the key properties of CID 139733374?
CID 139733374 has a molecular weight of 937.65 g/mol, XLogP of 11.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733374 is sourced from PubChem (CID 139733374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).