CID 135082236

C49H46Au2BF4FeNP2 — CID 135082236

IUPAC—
SMILESCN(C)C[C]1[C+][CH][CH][CH]1.F[B-](F)(F)F.[Au].[Au].[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H11N.C5H5.2Au.BF4.Fe/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;;;2-1(3,4)5;/h2*1-15H;3-5H,7H2,1-2H3;1-5H;;;;/q;;+1;;;;-1;
InChIKeyCAAZYUUYAFKOCN-UHFFFAOYSA-N
MW1247.44 g/mol
LogP10.03
Rot. Bonds8

About CID 135082236

CID 135082236 (PubChem CID 135082236) has the molecular formula C49H46Au2BF4FeNP2 and a molecular weight of 1247.44 g/mol.

Molecular Properties

Compound NameCID 135082236
PubChem CID135082236
Molecular FormulaC49H46Au2BF4FeNP2
Molecular Weight1247.44 g/mol
Exact Mass1247.18
IUPAC Name—
SMILESCN(C)C[C]1[C+][CH][CH][CH]1.F[B-](F)(F)F.[Au].[Au].[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H11N.C5H5.2Au.BF4.Fe/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;;;2-1(3,4)5;/h2*1-15H;3-5H,7H2,1-2H3;1-5H;;;;/q;;+1;;;;-1;
InChIKeyCAAZYUUYAFKOCN-UHFFFAOYSA-N
XLogP10.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.44
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 135082236?
The IUPAC name of CID 135082236 (CID 135082236) is not available.
What is the SMILES notation for CID 135082236?
The canonical SMILES for CID 135082236 is CN(C)C[C]1[C+][CH][CH][CH]1.F[B-](F)(F)F.[Au].[Au].[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 135082236?
The InChIKey is CAAZYUUYAFKOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C8H11N.C5H5.2Au.BF4.Fe/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;;;2-1(3,4)5;/h2*1-15H;3-5H,7H2,1-2H3;1-5H;;;;/q;;+1;;;;-1;.
What are the key properties of CID 135082236?
CID 135082236 has a molecular weight of 1247.44 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135082236 is sourced from PubChem (CID 135082236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).