CID 10372457

C34H50BFeN7O4- — CID 10372457

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccc([N+](=O)[O-])cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H5NO4.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;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;
InChIKeyIRQYMSKYQVHAOX-UHFFFAOYSA-N
MW687.48 g/mol
LogP8.24
Rot. Bonds11

About CID 10372457

CID 10372457 (PubChem CID 10372457) has the molecular formula C34H50BFeN7O4- and a molecular weight of 687.48 g/mol.

Molecular Properties

Compound NameCID 10372457
PubChem CID10372457
Molecular FormulaC34H50BFeN7O4-
Molecular Weight687.48 g/mol
Exact Mass687.34
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.O=C(O)c1ccc([N+](=O)[O-])cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H5NO4.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;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;
InChIKeyIRQYMSKYQVHAOX-UHFFFAOYSA-N
XLogP8.24
TPSA133.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.48
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10372457?
The IUPAC name of CID 10372457 (CID 10372457) is not available.
What is the SMILES notation for CID 10372457?
The canonical SMILES for CID 10372457 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccc([N+](=O)[O-])cc1.[Fe].
What is the InChIKey of CID 10372457?
The InChIKey is IRQYMSKYQVHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C7H5NO4.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;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;.
What are the key properties of CID 10372457?
CID 10372457 has a molecular weight of 687.48 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10372457 is sourced from PubChem (CID 10372457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).