CID 139134391

C50H64B2Cl12Mo2N14O6 — CID 139134391

IUPAC—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H8O2.4CHCl3.2Mo.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;4*2-1(3)4;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;4*1H;;;;/q2*-1;2*-2;;;;;2*+3;;
InChIKeyXGDWBPCLJAUPSB-UHFFFAOYSA-N
MW1596.09 g/mol
LogP9.44
Rot. Bonds10

About CID 139134391

CID 139134391 (PubChem CID 139134391) has the molecular formula C50H64B2Cl12Mo2N14O6 and a molecular weight of 1596.09 g/mol.

Molecular Properties

Compound NameCID 139134391
PubChem CID139134391
Molecular FormulaC50H64B2Cl12Mo2N14O6
Molecular Weight1596.09 g/mol
Exact Mass1593.97
IUPAC Name—
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1
InChIInChI=1S/2C15H22BN6.2C8H8O2.4CHCl3.2Mo.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;4*2-1(3)4;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;4*1H;;;;/q2*-1;2*-2;;;;;2*+3;;
InChIKeyXGDWBPCLJAUPSB-UHFFFAOYSA-N
XLogP9.44
TPSA277.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.09
LogP ≤ 59.44
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 139134391?
The IUPAC name of CID 139134391 (CID 139134391) is not available.
What is the SMILES notation for CID 139134391?
The canonical SMILES for CID 139134391 is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Mo+3].[Mo+3].[N]=O.[N]=O.[O-]Cc1ccc(C[O-])cc1.[O-]Cc1ccc(C[O-])cc1.
What is the InChIKey of CID 139134391?
The InChIKey is XGDWBPCLJAUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.2C8H8O2.4CHCl3.2Mo.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;4*2-1(3)4;;;2*1-2/h2*7-9,16H,1-6H3;2*1-4H,5-6H2;4*1H;;;;/q2*-1;2*-2;;;;;2*+3;;.
What are the key properties of CID 139134391?
CID 139134391 has a molecular weight of 1596.09 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139134391 is sourced from PubChem (CID 139134391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).