CID 136750305

C36H16BF15PSi — CID 136750305

IUPAC—
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[PH+](c2ccccc2)[Si](c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C36H16BF15PSi/c38-22-19(23(39)29(45)34(50)28(22)44)37(20-24(40)30(46)35(51)31(47)25(20)41,21-26(42)32(48)36(52)33(49)27(21)43)53(16-10-4-1-5-11-16)54(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,53H
InChIKeyNCMYXATZCSOUDD-UHFFFAOYSA-N
MW803.37 g/mol
LogP7.09
Rot. Bonds8

About CID 136750305

CID 136750305 (PubChem CID 136750305) has the molecular formula C36H16BF15PSi and a molecular weight of 803.37 g/mol.

Molecular Properties

Compound NameCID 136750305
PubChem CID136750305
Molecular FormulaC36H16BF15PSi
Molecular Weight803.37 g/mol
Exact Mass803.06
IUPAC Name—
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[PH+](c2ccccc2)[Si](c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C36H16BF15PSi/c38-22-19(23(39)29(45)34(50)28(22)44)37(20-24(40)30(46)35(51)31(47)25(20)41,21-26(42)32(48)36(52)33(49)27(21)43)53(16-10-4-1-5-11-16)54(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,53H
InChIKeyNCMYXATZCSOUDD-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.37
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136750305?
The IUPAC name of CID 136750305 (CID 136750305) is not available.
What is the SMILES notation for CID 136750305?
The canonical SMILES for CID 136750305 is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[PH+](c2ccccc2)[Si](c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of CID 136750305?
The InChIKey is NCMYXATZCSOUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16BF15PSi/c38-22-19(23(39)29(45)34(50)28(22)44)37(20-24(40)30(46)35(51)31(47)25(20)41,21-26(42)32(48)36(52)33(49)27(21)43)53(16-10-4-1-5-11-16)54(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,53H.
What are the key properties of CID 136750305?
CID 136750305 has a molecular weight of 803.37 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136750305 is sourced from PubChem (CID 136750305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).