CID 139733083

C50H38BF12NO2S — CID 139733083

IUPAC—
SMILESCN(C)c1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C22H22NO2S/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;1-23(2)19-15-13-18(14-16-19)22(24)17-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-16H;3-16H,17H2,1-2H3/q-1;+1
InChIKeyCZGVKJMKJSYCPA-UHFFFAOYSA-N
MW955.71 g/mol
LogP11.69
Rot. Bonds10

About CID 139733083

CID 139733083 (PubChem CID 139733083) has the molecular formula C50H38BF12NO2S and a molecular weight of 955.71 g/mol.

Molecular Properties

Compound NameCID 139733083
PubChem CID139733083
Molecular FormulaC50H38BF12NO2S
Molecular Weight955.71 g/mol
Exact Mass955.25
IUPAC Name—
SMILESCN(C)c1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C22H22NO2S/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;1-23(2)19-15-13-18(14-16-19)22(24)17-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-16H;3-16H,17H2,1-2H3/q-1;+1
InChIKeyCZGVKJMKJSYCPA-UHFFFAOYSA-N
XLogP11.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.71
LogP ≤ 511.69
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

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CID 139733562
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CID 175394574
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CID 139733506

Frequently Asked Questions

What is the IUPAC name of CID 139733083?
The IUPAC name of CID 139733083 (CID 139733083) is not available.
What is the SMILES notation for CID 139733083?
The canonical SMILES for CID 139733083 is CN(C)c1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of CID 139733083?
The InChIKey is CZGVKJMKJSYCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BF12.C22H22NO2S/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;1-23(2)19-15-13-18(14-16-19)22(24)17-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-16H;3-16H,17H2,1-2H3/q-1;+1.
What are the key properties of CID 139733083?
CID 139733083 has a molecular weight of 955.71 g/mol, XLogP of 11.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733083 is sourced from PubChem (CID 139733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).