CID 139154023

C48H64B2Cl4Mo2N14O6 — CID 139154023

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-]CCc1ccc([O-])cc1.[O-]CCc1ccc([O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H9O2.2CH2Cl2.2Mo.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*9-6-5-7-1-3-8(10)4-2-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4,10H,5-6H2;2*1H2;;;;/q4*-1;;;2*+3;;/p-2
InChIKeyQXLORMMXCTWCHT-UHFFFAOYSA-L
MW1288.45 g/mol
LogP4.85
Rot. Bonds10

About CID 139154023

CID 139154023 (PubChem CID 139154023) has the molecular formula C48H64B2Cl4Mo2N14O6 and a molecular weight of 1288.45 g/mol.

Molecular Properties

Compound NameCID 139154023
PubChem CID139154023
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-]CCc1ccc([O-])cc1.[O-]CCc1ccc([O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H9O2.2CH2Cl2.2Mo.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*9-6-5-7-1-3-8(10)4-2-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4,10H,5-6H2;2*1H2;;;;/q4*-1;;;2*+3;;/p-2
InChIKeyQXLORMMXCTWCHT-UHFFFAOYSA-L
XLogP4.85
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 ≤ 54.85
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 139154023?
The IUPAC name of CID 139154023 (CID 139154023) is not available.
What is the SMILES notation for CID 139154023?
The canonical SMILES for CID 139154023 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-]CCc1ccc([O-])cc1.[O-]CCc1ccc([O-])cc1.
What is the InChIKey of CID 139154023?
The InChIKey is QXLORMMXCTWCHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H22BN6.2C8H9O2.2CH2Cl2.2Mo.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*9-6-5-7-1-3-8(10)4-2-7;2*2-1-3;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4,10H,5-6H2;2*1H2;;;;/q4*-1;;;2*+3;;/p-2.
What are the key properties of CID 139154023?
CID 139154023 has a molecular weight of 1288.45 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139154023 is sourced from PubChem (CID 139154023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).