CID 158029416

C72H110B12N30Pd6Si6-6 — CID 158029416

IUPAC—
SMILESCB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pd].[Pd].[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C22H21B2N5Si.C15H23B2N5Si.C12H17B2N5Si.2C8H17B2N5Si.C7H15B2N5Si.6Pd/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-13-17(3)20-19(12-9-10-15-16-12)14(2)18(13)11-7-5-4-6-8-11;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;1-8-12(3)9(2)14(15-13(8)4)7-5-6-10-11-7;;;;;;/h2-18,30H,1H3;6-12,23H,1-5H3;4-10,20H,1-3H3;2*6,16H,1-5H3;5-6,15H,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyAFQDAZSFQGGAIR-UHFFFAOYSA-N
MW2332.66 g/mol
LogP2.40
Rot. Bonds11

About CID 158029416

CID 158029416 (PubChem CID 158029416) has the molecular formula C72H110B12N30Pd6Si6-6 and a molecular weight of 2332.66 g/mol.

Molecular Properties

Compound NameCID 158029416
PubChem CID158029416
Molecular FormulaC72H110B12N30Pd6Si6-6
Molecular Weight2332.66 g/mol
Exact Mass2330.35
IUPAC Name—
SMILESCB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pd].[Pd].[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C22H21B2N5Si.C15H23B2N5Si.C12H17B2N5Si.2C8H17B2N5Si.C7H15B2N5Si.6Pd/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-13-17(3)20-19(12-9-10-15-16-12)14(2)18(13)11-7-5-4-6-8-11;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;1-8-12(3)9(2)14(15-13(8)4)7-5-6-10-11-7;;;;;;/h2-18,30H,1H3;6-12,23H,1-5H3;4-10,20H,1-3H3;2*6,16H,1-5H3;5-6,15H,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyAFQDAZSFQGGAIR-UHFFFAOYSA-N
XLogP2.40
TPSA220.26 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002332.66
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze CID 158029416 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158029416?
The IUPAC name of CID 158029416 (CID 158029416) is not available.
What is the SMILES notation for CID 158029416?
The canonical SMILES for CID 158029416 is CB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].
What is the InChIKey of CID 158029416?
The InChIKey is AFQDAZSFQGGAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21B2N5Si.C15H23B2N5Si.C12H17B2N5Si.2C8H17B2N5Si.C7H15B2N5Si.6Pd/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-13-17(3)20-19(12-9-10-15-16-12)14(2)18(13)11-7-5-4-6-8-11;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;1-8-12(3)9(2)14(15-13(8)4)7-5-6-10-11-7;;;;;;/h2-18,30H,1H3;6-12,23H,1-5H3;4-10,20H,1-3H3;2*6,16H,1-5H3;5-6,15H,1-4H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 158029416?
CID 158029416 has a molecular weight of 2332.66 g/mol, XLogP of 2.40, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158029416 is sourced from PubChem (CID 158029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).