CID 158255547

C76H134B12N30Pt6Si6-6 — CID 158255547

IUPAC—
SMILESCB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C15H23B2N5Si.2C14H21B2N5Si.C12H25B2N5Si.C11H23B2N5Si.C10H21B2N5Si.6Pt/c1-4-5-13-20-16(2)21(14-9-7-6-8-10-14)23-22(17(20)3)15-11-12-18-19-15;1-12(2)19-15(3)20(13-8-6-5-7-9-13)22-21(16(19)4)14-10-11-17-18-14;1-4-12-19-15(2)20(13-8-6-5-7-9-13)22-21(16(19)3)14-10-11-17-18-14;1-5-6-7-8-11-18-13(2)17(4)20-19(14(18)3)12-9-10-15-16-12;1-5-6-7-10-17-12(2)16(4)19-18(13(17)3)11-8-9-14-15-11;1-5-6-9-16-11(2)15(4)18-17(12(16)3)10-7-8-13-14-10;;;;;;/h6-12,23H,4-5,13H2,1-3H3;5-12,22H,1-4H3;5-11,22H,4,12H2,1-3H3;9-10,20H,5-8,11H2,1-4H3;8-9,19H,5-7,10H2,1-4H3;7-8,18H,5-6,9H2,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyVJURYTSDBRKOKG-UHFFFAOYSA-N
MW2936.85 g/mol
LogP7.47
Rot. Bonds27

About CID 158255547

CID 158255547 (PubChem CID 158255547) has the molecular formula C76H134B12N30Pt6Si6-6 and a molecular weight of 2936.85 g/mol.

Molecular Properties

Compound NameCID 158255547
PubChem CID158255547
Molecular FormulaC76H134B12N30Pt6Si6-6
Molecular Weight2936.85 g/mol
Exact Mass2936.91
IUPAC Name—
SMILESCB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C15H23B2N5Si.2C14H21B2N5Si.C12H25B2N5Si.C11H23B2N5Si.C10H21B2N5Si.6Pt/c1-4-5-13-20-16(2)21(14-9-7-6-8-10-14)23-22(17(20)3)15-11-12-18-19-15;1-12(2)19-15(3)20(13-8-6-5-7-9-13)22-21(16(19)4)14-10-11-17-18-14;1-4-12-19-15(2)20(13-8-6-5-7-9-13)22-21(16(19)3)14-10-11-17-18-14;1-5-6-7-8-11-18-13(2)17(4)20-19(14(18)3)12-9-10-15-16-12;1-5-6-7-10-17-12(2)16(4)19-18(13(17)3)11-8-9-14-15-11;1-5-6-9-16-11(2)15(4)18-17(12(16)3)10-7-8-13-14-10;;;;;;/h6-12,23H,4-5,13H2,1-3H3;5-12,22H,1-4H3;5-11,22H,4,12H2,1-3H3;9-10,20H,5-8,11H2,1-4H3;8-9,19H,5-7,10H2,1-4H3;7-8,18H,5-6,9H2,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyVJURYTSDBRKOKG-UHFFFAOYSA-N
XLogP7.47
TPSA220.26 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002936.85
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 158255547?
The IUPAC name of CID 158255547 (CID 158255547) is not available.
What is the SMILES notation for CID 158255547?
The canonical SMILES for CID 158255547 is CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[SiH]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1C.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 158255547?
The InChIKey is VJURYTSDBRKOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23B2N5Si.2C14H21B2N5Si.C12H25B2N5Si.C11H23B2N5Si.C10H21B2N5Si.6Pt/c1-4-5-13-20-16(2)21(14-9-7-6-8-10-14)23-22(17(20)3)15-11-12-18-19-15;1-12(2)19-15(3)20(13-8-6-5-7-9-13)22-21(16(19)4)14-10-11-17-18-14;1-4-12-19-15(2)20(13-8-6-5-7-9-13)22-21(16(19)3)14-10-11-17-18-14;1-5-6-7-8-11-18-13(2)17(4)20-19(14(18)3)12-9-10-15-16-12;1-5-6-7-10-17-12(2)16(4)19-18(13(17)3)11-8-9-14-15-11;1-5-6-9-16-11(2)15(4)18-17(12(16)3)10-7-8-13-14-10;;;;;;/h6-12,23H,4-5,13H2,1-3H3;5-12,22H,1-4H3;5-11,22H,4,12H2,1-3H3;9-10,20H,5-8,11H2,1-4H3;8-9,19H,5-7,10H2,1-4H3;7-8,18H,5-6,9H2,1-4H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 158255547?
CID 158255547 has a molecular weight of 2936.85 g/mol, XLogP of 7.47, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158255547 is sourced from PubChem (CID 158255547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).