CID 158742288

C86H122B10N20Pd5 — CID 158742288

IUPAC—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccc[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C19H28B2N4.C18H26B2N4.C17H24B2N4.2C16H22B2N4.5Pd/c1-4-5-6-10-16-25-20(2)23(18-12-8-7-9-13-18)17-24(21(25)3)19-14-11-15-22-19;1-4-5-9-15-24-19(2)22(17-11-7-6-8-12-17)16-23(20(24)3)18-13-10-14-21-18;1-4-5-14-23-18(2)21(16-10-7-6-8-11-16)15-22(19(23)3)17-12-9-13-20-17;1-14(2)22-17(3)20(15-9-6-5-7-10-15)13-21(18(22)4)16-11-8-12-19-16;1-4-13-22-17(2)20(15-9-6-5-7-10-15)14-21(18(22)3)16-11-8-12-19-16;;;;;/h7-9,11-15,17H,4-6,10,16H2,1-3H3;6-8,10-14,16H,4-5,9,15H2,1-3H3;6-13,15H,4-5,14H2,1-3H3;5-14H,1-4H3;5-12,14H,4,13H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyIMLGCQXQJNVHJA-UHFFFAOYSA-N
MW2076.28 g/mol
LogP17.51
Rot. Bonds25

About CID 158742288

CID 158742288 (PubChem CID 158742288) has the molecular formula C86H122B10N20Pd5 and a molecular weight of 2076.28 g/mol.

Molecular Properties

Compound NameCID 158742288
PubChem CID158742288
Molecular FormulaC86H122B10N20Pd5
Molecular Weight2076.28 g/mol
Exact Mass2074.63
IUPAC Name—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccc[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C19H28B2N4.C18H26B2N4.C17H24B2N4.2C16H22B2N4.5Pd/c1-4-5-6-10-16-25-20(2)23(18-12-8-7-9-13-18)17-24(21(25)3)19-14-11-15-22-19;1-4-5-9-15-24-19(2)22(17-11-7-6-8-12-17)16-23(20(24)3)18-13-10-14-21-18;1-4-5-14-23-18(2)21(16-10-7-6-8-11-16)15-22(19(23)3)17-12-9-13-20-17;1-14(2)22-17(3)20(15-9-6-5-7-10-15)13-21(18(22)4)16-11-8-12-19-16;1-4-13-22-17(2)20(15-9-6-5-7-10-15)14-21(18(22)3)16-11-8-12-19-16;;;;;/h7-9,11-15,17H,4-6,10,16H2,1-3H3;6-8,10-14,16H,4-5,9,15H2,1-3H3;6-13,15H,4-5,14H2,1-3H3;5-14H,1-4H3;5-12,14H,4,13H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyIMLGCQXQJNVHJA-UHFFFAOYSA-N
XLogP17.51
TPSA119.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.28
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158742288?
The IUPAC name of CID 158742288 (CID 158742288) is not available.
What is the SMILES notation for CID 158742288?
The canonical SMILES for CID 158742288 is CB1N(c2ccccc2)[CH-]N(c2ccc[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccc[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 158742288?
The InChIKey is IMLGCQXQJNVHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28B2N4.C18H26B2N4.C17H24B2N4.2C16H22B2N4.5Pd/c1-4-5-6-10-16-25-20(2)23(18-12-8-7-9-13-18)17-24(21(25)3)19-14-11-15-22-19;1-4-5-9-15-24-19(2)22(17-11-7-6-8-12-17)16-23(20(24)3)18-13-10-14-21-18;1-4-5-14-23-18(2)21(16-10-7-6-8-11-16)15-22(19(23)3)17-12-9-13-20-17;1-14(2)22-17(3)20(15-9-6-5-7-10-15)13-21(18(22)4)16-11-8-12-19-16;1-4-13-22-17(2)20(15-9-6-5-7-10-15)14-21(18(22)3)16-11-8-12-19-16;;;;;/h7-9,11-15,17H,4-6,10,16H2,1-3H3;6-8,10-14,16H,4-5,9,15H2,1-3H3;6-13,15H,4-5,14H2,1-3H3;5-14H,1-4H3;5-12,14H,4,13H2,1-3H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158742288?
CID 158742288 has a molecular weight of 2076.28 g/mol, XLogP of 17.51, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158742288 is sourced from PubChem (CID 158742288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).