CID 139134392

C48H64B2Cl4Mo2N14O6 — CID 139134392

IUPAC—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClCCl.ClCCl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H8O2.2CH2Cl2.2Mo.2NO/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*9-5-7-1-2-8(6-10)4-3-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;2*1H2;;;;/q2*-1;2*-2;;;2*+3;;
InChIKeyMYPQZORQJJUUOQ-UHFFFAOYSA-N
MW1288.45 g/mol
LogP4.34
Rot. Bonds10

About CID 139134392

CID 139134392 (PubChem CID 139134392) has the molecular formula C48H64B2Cl4Mo2N14O6 and a molecular weight of 1288.45 g/mol.

Molecular Properties

Compound NameCID 139134392
PubChem CID139134392
Molecular FormulaC48H64B2Cl4Mo2N14O6
Molecular Weight1288.45 g/mol
Exact Mass1290.22
IUPAC Name—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClCCl.ClCCl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H8O2.2CH2Cl2.2Mo.2NO/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*9-5-7-1-2-8(6-10)4-3-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;2*1H2;;;;/q2*-1;2*-2;;;2*+3;;
InChIKeyMYPQZORQJJUUOQ-UHFFFAOYSA-N
XLogP4.34
TPSA277.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139134392?
The IUPAC name of CID 139134392 (CID 139134392) is not available.
What is the SMILES notation for CID 139134392?
The canonical SMILES for CID 139134392 is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClCCl.ClCCl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1.
What is the InChIKey of CID 139134392?
The InChIKey is MYPQZORQJJUUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.2C8H8O2.2CH2Cl2.2Mo.2NO/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;2*9-5-7-1-2-8(6-10)4-3-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;2*1H2;;;;/q2*-1;2*-2;;;2*+3;;.
What are the key properties of CID 139134392?
CID 139134392 has a molecular weight of 1288.45 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139134392 is sourced from PubChem (CID 139134392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).