CID 136675329

C30H18BF9N6- — CID 136675329

IUPAC—
SMILESFC(F)(F)c1cc(-c2ccccc2)n([B-](n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1
InChIInChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H/q-1
InChIKeyJWFLMWUUBSBXDN-UHFFFAOYSA-N
MW644.31 g/mol
LogP8.26
Rot. Bonds6

About CID 136675329

CID 136675329 (PubChem CID 136675329) has the molecular formula C30H18BF9N6- and a molecular weight of 644.31 g/mol.

Molecular Properties

Compound NameCID 136675329
PubChem CID136675329
Molecular FormulaC30H18BF9N6-
Molecular Weight644.31 g/mol
Exact Mass644.15
IUPAC Name—
SMILESFC(F)(F)c1cc(-c2ccccc2)n([B-](n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1
InChIInChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H/q-1
InChIKeyJWFLMWUUBSBXDN-UHFFFAOYSA-N
XLogP8.26
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.31
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 136675329?
The IUPAC name of CID 136675329 (CID 136675329) is not available.
What is the SMILES notation for CID 136675329?
The canonical SMILES for CID 136675329 is FC(F)(F)c1cc(-c2ccccc2)n([B-](n2nc(C(F)(F)F)cc2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2ccccc2)n1.
What is the InChIKey of CID 136675329?
The InChIKey is JWFLMWUUBSBXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BF9N6/c32-28(33,34)25-16-22(19-10-4-1-5-11-19)44(41-25)31(45-23(20-12-6-2-7-13-20)17-26(42-45)29(35,36)37)46-24(21-14-8-3-9-15-21)18-27(43-46)30(38,39)40/h1-18H/q-1.
What are the key properties of CID 136675329?
CID 136675329 has a molecular weight of 644.31 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136675329 is sourced from PubChem (CID 136675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).