CID 159687113

C71H112B10N30Pd5Si5-5 — CID 159687113

IUPAC—
SMILESCB1N(c2ccccc2)[SiH]N(c2ncn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.[Pd].[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C16H26B2N6Si.C15H24B2N6Si.C14H22B2N6Si.2C13H20B2N6Si.5Pd/c1-4-5-6-10-13-22-17(2)23(15-11-8-7-9-12-15)25-24(18(22)3)16-19-14-20-21-16;1-4-5-9-12-21-16(2)22(14-10-7-6-8-11-14)24-23(17(21)3)15-18-13-19-20-15;1-4-5-11-20-15(2)21(13-9-7-6-8-10-13)23-22(16(20)3)14-17-12-18-19-14;1-11(2)19-14(3)20(12-8-6-5-7-9-12)22-21(15(19)4)13-16-10-17-18-13;1-4-10-19-14(2)20(12-8-6-5-7-9-12)22-21(15(19)3)13-16-11-17-18-13;;;;;/h7-9,11-12,14,25H,4-6,10,13H2,1-3H3;6-8,10-11,13,24H,4-5,9,12H2,1-3H3;6-10,12,23H,4-5,11H2,1-3H3;5-11,22H,1-4H3;5-9,11,22H,4,10H2,1-3H3;;;;;/q5*-1;;;;;
InChIKeyXAWIGXYRJYHGSI-UHFFFAOYSA-N
MW2166.54 g/mol
LogP7.20
Rot. Bonds25

About CID 159687113

CID 159687113 (PubChem CID 159687113) has the molecular formula C71H112B10N30Pd5Si5-5 and a molecular weight of 2166.54 g/mol.

Molecular Properties

Compound NameCID 159687113
PubChem CID159687113
Molecular FormulaC71H112B10N30Pd5Si5-5
Molecular Weight2166.54 g/mol
Exact Mass2164.47
IUPAC Name—
SMILESCB1N(c2ccccc2)[SiH]N(c2ncn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.[Pd].[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C16H26B2N6Si.C15H24B2N6Si.C14H22B2N6Si.2C13H20B2N6Si.5Pd/c1-4-5-6-10-13-22-17(2)23(15-11-8-7-9-12-15)25-24(18(22)3)16-19-14-20-21-16;1-4-5-9-12-21-16(2)22(14-10-7-6-8-11-14)24-23(17(21)3)15-18-13-19-20-15;1-4-5-11-20-15(2)21(13-9-7-6-8-10-13)23-22(16(20)3)14-17-12-18-19-14;1-11(2)19-14(3)20(12-8-6-5-7-9-12)22-21(15(19)4)13-16-10-17-18-13;1-4-10-19-14(2)20(12-8-6-5-7-9-12)22-21(15(19)3)13-16-11-17-18-13;;;;;/h7-9,11-12,14,25H,4-6,10,13H2,1-3H3;6-8,10-11,13,24H,4-5,9,12H2,1-3H3;6-10,12,23H,4-5,11H2,1-3H3;5-11,22H,1-4H3;5-9,11,22H,4,10H2,1-3H3;;;;;/q5*-1;;;;;
InChIKeyXAWIGXYRJYHGSI-UHFFFAOYSA-N
XLogP7.20
TPSA248.00 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159687113?
The IUPAC name of CID 159687113 (CID 159687113) is not available.
What is the SMILES notation for CID 159687113?
The canonical SMILES for CID 159687113 is CB1N(c2ccccc2)[SiH]N(c2ncn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ncn[n-]2)B1C.[Pd].[Pd].[Pd].[Pd].[Pd].
What is the InChIKey of CID 159687113?
The InChIKey is XAWIGXYRJYHGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26B2N6Si.C15H24B2N6Si.C14H22B2N6Si.2C13H20B2N6Si.5Pd/c1-4-5-6-10-13-22-17(2)23(15-11-8-7-9-12-15)25-24(18(22)3)16-19-14-20-21-16;1-4-5-9-12-21-16(2)22(14-10-7-6-8-11-14)24-23(17(21)3)15-18-13-19-20-15;1-4-5-11-20-15(2)21(13-9-7-6-8-10-13)23-22(16(20)3)14-17-12-18-19-14;1-11(2)19-14(3)20(12-8-6-5-7-9-12)22-21(15(19)4)13-16-10-17-18-13;1-4-10-19-14(2)20(12-8-6-5-7-9-12)22-21(15(19)3)13-16-11-17-18-13;;;;;/h7-9,11-12,14,25H,4-6,10,13H2,1-3H3;6-8,10-11,13,24H,4-5,9,12H2,1-3H3;6-10,12,23H,4-5,11H2,1-3H3;5-11,22H,1-4H3;5-9,11,22H,4,10H2,1-3H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 159687113?
CID 159687113 has a molecular weight of 2166.54 g/mol, XLogP of 7.20, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159687113 is sourced from PubChem (CID 159687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).