CID 139113469

C39H15BF12N6- — CID 139113469

IUPAC—
SMILESFc1c(F)c(F)c2c(c(-c3ccccc3)nn2[B-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C39H15BF12N6/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18/h1-15H/q-1
InChIKeyGSGWFDFSLXHOPS-UHFFFAOYSA-N
MW806.38 g/mol
LogP10.34
Rot. Bonds6

About CID 139113469

CID 139113469 (PubChem CID 139113469) has the molecular formula C39H15BF12N6- and a molecular weight of 806.38 g/mol.

Molecular Properties

Compound NameCID 139113469
PubChem CID139113469
Molecular FormulaC39H15BF12N6-
Molecular Weight806.38 g/mol
Exact Mass806.13
IUPAC Name—
SMILESFc1c(F)c(F)c2c(c(-c3ccccc3)nn2[B-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C39H15BF12N6/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18/h1-15H/q-1
InChIKeyGSGWFDFSLXHOPS-UHFFFAOYSA-N
XLogP10.34
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.38
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 139113469?
The IUPAC name of CID 139113469 (CID 139113469) is not available.
What is the SMILES notation for CID 139113469?
The canonical SMILES for CID 139113469 is Fc1c(F)c(F)c2c(c(-c3ccccc3)nn2[B-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F.
What is the InChIKey of CID 139113469?
The InChIKey is GSGWFDFSLXHOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H15BF12N6/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18/h1-15H/q-1.
What are the key properties of CID 139113469?
CID 139113469 has a molecular weight of 806.38 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139113469 is sourced from PubChem (CID 139113469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).