CID 10100826

C35H53BFeN6O2- — CID 10100826

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)O)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C8H8O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-6-2-4-7(5-3-6)8(9)10;/h13-21H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;
InChIKeyMMAFZNUJRJMZKH-UHFFFAOYSA-N
MW656.51 g/mol
LogP8.64
Rot. Bonds10

About CID 10100826

CID 10100826 (PubChem CID 10100826) has the molecular formula C35H53BFeN6O2- and a molecular weight of 656.51 g/mol.

Molecular Properties

Compound NameCID 10100826
PubChem CID10100826
Molecular FormulaC35H53BFeN6O2-
Molecular Weight656.51 g/mol
Exact Mass656.37
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)O)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C8H8O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-6-2-4-7(5-3-6)8(9)10;/h13-21H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;
InChIKeyMMAFZNUJRJMZKH-UHFFFAOYSA-N
XLogP8.64
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.51
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10100826?
The IUPAC name of CID 10100826 (CID 10100826) is not available.
What is the SMILES notation for CID 10100826?
The canonical SMILES for CID 10100826 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)O)cc1.[Fe].
What is the InChIKey of CID 10100826?
The InChIKey is MMAFZNUJRJMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C8H8O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-6-2-4-7(5-3-6)8(9)10;/h13-21H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;.
What are the key properties of CID 10100826?
CID 10100826 has a molecular weight of 656.51 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10100826 is sourced from PubChem (CID 10100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).