CID 159413477

C38H33BF3N2NoO2S — CID 159413477

IUPAC—
SMILESC.CCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No]
InChIInChI=1S/C19H17N.C18H12F3NO2S.CH4.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;1H4;;
InChIKeyMKVZGUDMCIEEJK-UHFFFAOYSA-N
MW908.57 g/mol
LogP10.08
Rot. Bonds2

About CID 159413477

CID 159413477 (PubChem CID 159413477) has the molecular formula C38H33BF3N2NoO2S and a molecular weight of 908.57 g/mol.

Molecular Properties

Compound NameCID 159413477
PubChem CID159413477
Molecular FormulaC38H33BF3N2NoO2S
Molecular Weight908.57 g/mol
Exact Mass908.33
IUPAC Name—
SMILESC.CCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No]
InChIInChI=1S/C19H17N.C18H12F3NO2S.CH4.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;1H4;;
InChIKeyMKVZGUDMCIEEJK-UHFFFAOYSA-N
XLogP10.08
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.57
LogP ≤ 510.08
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 159413477?
The IUPAC name of CID 159413477 (CID 159413477) is not available.
What is the SMILES notation for CID 159413477?
The canonical SMILES for CID 159413477 is C.CCc1ccc2c(ccc3c4ccccc4n(C)c23)c1.Cn1c2ccccc2c2ccc3cc(S(=O)(=O)C(F)(F)F)ccc3c21.[B].[No].
What is the InChIKey of CID 159413477?
The InChIKey is MKVZGUDMCIEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.C18H12F3NO2S.CH4.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;1H4;;.
What are the key properties of CID 159413477?
CID 159413477 has a molecular weight of 908.57 g/mol, XLogP of 10.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159413477 is sourced from PubChem (CID 159413477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).