CID 139163985

C53H40BFeN6O2 — CID 139163985

IUPAC—
SMILESCC(=O)c1ccccc1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6.C8H8O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-6(9)7-4-2-3-5-8(7)10;/h1-33H;2-5,10H,1H3;/q-1;;+2/p-1
InChIKeyFDSVBCXAYXGOPC-UHFFFAOYSA-M
MW859.60 g/mol
LogP11.17
Rot. Bonds10

About CID 139163985

CID 139163985 (PubChem CID 139163985) has the molecular formula C53H40BFeN6O2 and a molecular weight of 859.60 g/mol.

Molecular Properties

Compound NameCID 139163985
PubChem CID139163985
Molecular FormulaC53H40BFeN6O2
Molecular Weight859.60 g/mol
Exact Mass859.27
IUPAC Name—
SMILESCC(=O)c1ccccc1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6.C8H8O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-6(9)7-4-2-3-5-8(7)10;/h1-33H;2-5,10H,1H3;/q-1;;+2/p-1
InChIKeyFDSVBCXAYXGOPC-UHFFFAOYSA-M
XLogP11.17
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.60
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
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zinc;benzene;(3Z)-N-methoxy-1,2-benzoxazole-3-carboximidate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
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Frequently Asked Questions

What is the IUPAC name of CID 139163985?
The IUPAC name of CID 139163985 (CID 139163985) is not available.
What is the SMILES notation for CID 139163985?
The canonical SMILES for CID 139163985 is CC(=O)c1ccccc1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of CID 139163985?
The InChIKey is FDSVBCXAYXGOPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H33BN6.C8H8O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-6(9)7-4-2-3-5-8(7)10;/h1-33H;2-5,10H,1H3;/q-1;;+2/p-1.
What are the key properties of CID 139163985?
CID 139163985 has a molecular weight of 859.60 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139163985 is sourced from PubChem (CID 139163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).