CID 158135310

C59H116B12N42Pt6 — CID 158135310

IUPAC—
SMILESCB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C13H19B2N7.C11H23B2N7.C10H21B2N7.C9H19B2N7.2C8H17B2N7.6Pt/c1-11(2)22-14(3)20(12-8-6-5-7-9-12)10-21(15(22)4)13-16-18-19-17-13;1-5-6-7-8-9-20-12(2)18(4)10-19(13(20)3)11-14-16-17-15-11;1-5-6-7-8-19-11(2)17(4)9-18(12(19)3)10-13-15-16-14-10;1-5-6-7-18-10(2)16(4)8-17(11(18)3)9-12-14-15-13-9;1-7(2)17-9(3)15(5)6-16(10(17)4)8-11-13-14-12-8;1-5-6-17-9(2)15(4)7-16(10(17)3)8-11-13-14-12-8;;;;;;/h5-11H,1-4H3;10H,5-9H2,1-4H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;6-7H,1-5H3;7H,5-6H2,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyFTGSJTGTCCNUEN-UHFFFAOYSA-N
MW2714.08 g/mol
LogP1.78
Rot. Bonds23

About CID 158135310

CID 158135310 (PubChem CID 158135310) has the molecular formula C59H116B12N42Pt6 and a molecular weight of 2714.08 g/mol.

Molecular Properties

Compound NameCID 158135310
PubChem CID158135310
Molecular FormulaC59H116B12N42Pt6
Molecular Weight2714.08 g/mol
Exact Mass2714.94
IUPAC Name—
SMILESCB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C13H19B2N7.C11H23B2N7.C10H21B2N7.C9H19B2N7.2C8H17B2N7.6Pt/c1-11(2)22-14(3)20(12-8-6-5-7-9-12)10-21(15(22)4)13-16-18-19-17-13;1-5-6-7-8-9-20-12(2)18(4)10-19(13(20)3)11-14-16-17-15-11;1-5-6-7-8-19-11(2)17(4)9-18(12(19)3)10-13-15-16-14-10;1-5-6-7-18-10(2)16(4)8-17(11(18)3)9-12-14-15-13-9;1-7(2)17-9(3)15(5)6-16(10(17)4)8-11-13-14-12-8;1-5-6-17-9(2)15(4)7-16(10(17)3)8-11-13-14-12-8;;;;;;/h5-11H,1-4H3;10H,5-9H2,1-4H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;6-7H,1-5H3;7H,5-6H2,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyFTGSJTGTCCNUEN-UHFFFAOYSA-N
XLogP1.78
TPSA374.94 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002714.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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'}

Analyze CID 158135310 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 158135310?
The IUPAC name of CID 158135310 (CID 158135310) is not available.
What is the SMILES notation for CID 158135310?
The canonical SMILES for CID 158135310 is CB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2nnn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158135310?
The InChIKey is FTGSJTGTCCNUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19B2N7.C11H23B2N7.C10H21B2N7.C9H19B2N7.2C8H17B2N7.6Pt/c1-11(2)22-14(3)20(12-8-6-5-7-9-12)10-21(15(22)4)13-16-18-19-17-13;1-5-6-7-8-9-20-12(2)18(4)10-19(13(20)3)11-14-16-17-15-11;1-5-6-7-8-19-11(2)17(4)9-18(12(19)3)10-13-15-16-14-10;1-5-6-7-18-10(2)16(4)8-17(11(18)3)9-12-14-15-13-9;1-7(2)17-9(3)15(5)6-16(10(17)4)8-11-13-14-12-8;1-5-6-17-9(2)15(4)7-16(10(17)3)8-11-13-14-12-8;;;;;;/h5-11H,1-4H3;10H,5-9H2,1-4H3;9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;6-7H,1-5H3;7H,5-6H2,1-4H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158135310?
CID 158135310 has a molecular weight of 2714.08 g/mol, XLogP of 1.78, 23 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158135310 is sourced from PubChem (CID 158135310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).