CID 161222405

C37H29BF3N2NoO2S — CID 161222405

IUPAC—
SMILESCCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No]
InChIInChI=1S/C19H17N.C18H12F3NO2S.B.No/c1-3-13-8-10-15-14(12-13)9-11-17-16-6-4-5-7-18(16)20(2)19(15)17;1-22-16-5-3-2-4-14(16)15-8-6-11-10-12(7-9-13(11)17(15)22)25(23,24)18(19,20)21;;/h4-12H,3H2,1-2H3;2-10H,1H3;;
InChIKeyVWYZSSJGCKEOIL-UHFFFAOYSA-N
MW892.52 g/mol
LogP9.44
Rot. Bonds2

About CID 161222405

CID 161222405 (PubChem CID 161222405) has the molecular formula C37H29BF3N2NoO2S and a molecular weight of 892.52 g/mol.

Molecular Properties

Compound NameCID 161222405
PubChem CID161222405
Molecular FormulaC37H29BF3N2NoO2S
Molecular Weight892.52 g/mol
Exact Mass892.30
IUPAC Name—
SMILESCCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No]
InChIInChI=1S/C19H17N.C18H12F3NO2S.B.No/c1-3-13-8-10-15-14(12-13)9-11-17-16-6-4-5-7-18(16)20(2)19(15)17;1-22-16-5-3-2-4-14(16)15-8-6-11-10-12(7-9-13(11)17(15)22)25(23,24)18(19,20)21;;/h4-12H,3H2,1-2H3;2-10H,1H3;;
InChIKeyVWYZSSJGCKEOIL-UHFFFAOYSA-N
XLogP9.44
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.52
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161222405?
The IUPAC name of CID 161222405 (CID 161222405) is not available.
What is the SMILES notation for CID 161222405?
The canonical SMILES for CID 161222405 is CCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No].
What is the InChIKey of CID 161222405?
The InChIKey is VWYZSSJGCKEOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.C18H12F3NO2S.B.No/c1-3-13-8-10-15-14(12-13)9-11-17-16-6-4-5-7-18(16)20(2)19(15)17;1-22-16-5-3-2-4-14(16)15-8-6-11-10-12(7-9-13(11)17(15)22)25(23,24)18(19,20)21;;/h4-12H,3H2,1-2H3;2-10H,1H3;;.
What are the key properties of CID 161222405?
CID 161222405 has a molecular weight of 892.52 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161222405 is sourced from PubChem (CID 161222405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).