CID 159075549

C81H117B10N25Pd5 — CID 159075549

IUPAC—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pd/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKAEWGUAILQXWIQ-UHFFFAOYSA-N
MW2081.22 g/mol
LogP14.49
Rot. Bonds25

About CID 159075549

CID 159075549 (PubChem CID 159075549) has the molecular formula C81H117B10N25Pd5 and a molecular weight of 2081.22 g/mol.

Molecular Properties

Compound NameCID 159075549
PubChem CID159075549
Molecular FormulaC81H117B10N25Pd5
Molecular Weight2081.22 g/mol
Exact Mass2079.60
IUPAC Name—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pd/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKAEWGUAILQXWIQ-UHFFFAOYSA-N
XLogP14.49
TPSA183.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.22
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 159075549?
The IUPAC name of CID 159075549 (CID 159075549) is not available.
What is the SMILES notation for CID 159075549?
The canonical SMILES for CID 159075549 is CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 159075549?
The InChIKey is KAEWGUAILQXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pd/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159075549?
CID 159075549 has a molecular weight of 2081.22 g/mol, XLogP of 14.49, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159075549 is sourced from PubChem (CID 159075549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).