CID 139733227

C26H16BF8NOS — CID 139733227

IUPAC—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16NOS.C6BF8/c21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-14H,16H2;/q+1;-1
InChIKeyHMOACCNDQUAQOQ-UHFFFAOYSA-N
MW553.28 g/mol
LogP7.11
Rot. Bonds5

About CID 139733227

CID 139733227 (PubChem CID 139733227) has the molecular formula C26H16BF8NOS and a molecular weight of 553.28 g/mol.

Molecular Properties

Compound NameCID 139733227
PubChem CID139733227
Molecular FormulaC26H16BF8NOS
Molecular Weight553.28 g/mol
Exact Mass553.09
IUPAC Name—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16NOS.C6BF8/c21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-14H,16H2;/q+1;-1
InChIKeyHMOACCNDQUAQOQ-UHFFFAOYSA-N
XLogP7.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.28
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 139732948
CID 139732948
CID 18982588
CID 18982588
tetrakis(benzonitrile);palladium(2+);ditetrafluoroborate
CID 14290399
CID 139733633
CID 139733633
CID 139733169
CID 139733169
CID 139733367
CID 139733367
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
CID 139732955
CID 139732955
4-(8-phenyloctyl)benzonitrile
CID 21257462
nonakis(benzonitrile);bis(molybdenum(2+));tetratetrafluoroborate
CID 11982199
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
CID 139733045
CID 139733045

Frequently Asked Questions

What is the IUPAC name of CID 139733227?
The IUPAC name of CID 139733227 (CID 139733227) is not available.
What is the SMILES notation for CID 139733227?
The canonical SMILES for CID 139733227 is Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139733227?
The InChIKey is HMOACCNDQUAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NOS.C6BF8/c21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-14H,16H2;/q+1;-1.
What are the key properties of CID 139733227?
CID 139733227 has a molecular weight of 553.28 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733227 is sourced from PubChem (CID 139733227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).