CID 25258303

C53H38BFeN6O3 — CID 25258303

IUPAC—
SMILESO=C([O-])C(=O)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6.C8H6O3.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;9-7(8(10)11)6-4-2-1-3-5-6;/h1-33H;1-5H,(H,10,11);/q-1;;+2/p-1
InChIKeyXOCLFQJUBGQCEN-UHFFFAOYSA-M
MW873.58 g/mol
LogP9.82
Rot. Bonds11

About CID 25258303

CID 25258303 (PubChem CID 25258303) has the molecular formula C53H38BFeN6O3 and a molecular weight of 873.58 g/mol.

Molecular Properties

Compound NameCID 25258303
PubChem CID25258303
Molecular FormulaC53H38BFeN6O3
Molecular Weight873.58 g/mol
Exact Mass873.24
IUPAC Name—
SMILESO=C([O-])C(=O)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6.C8H6O3.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;9-7(8(10)11)6-4-2-1-3-5-6;/h1-33H;1-5H,(H,10,11);/q-1;;+2/p-1
InChIKeyXOCLFQJUBGQCEN-UHFFFAOYSA-M
XLogP9.82
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.58
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 25258303?
The IUPAC name of CID 25258303 (CID 25258303) is not available.
What is the SMILES notation for CID 25258303?
The canonical SMILES for CID 25258303 is O=C([O-])C(=O)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([B-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of CID 25258303?
The InChIKey is XOCLFQJUBGQCEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H33BN6.C8H6O3.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;9-7(8(10)11)6-4-2-1-3-5-6;/h1-33H;1-5H,(H,10,11);/q-1;;+2/p-1.
What are the key properties of CID 25258303?
CID 25258303 has a molecular weight of 873.58 g/mol, XLogP of 9.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25258303 is sourced from PubChem (CID 25258303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).