CID 157244752

C71H128B12N30Pt6 — CID 157244752

IUPAC—
SMILESCB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C15H21B2N5.C13H25B2N5.C12H23B2N5.C11H21B2N5.2C10H19B2N5.6Pt/c1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-5-6-7-8-11-20-14(2)18(4)12-19(15(20)3)13-9-10-16-17-13;1-5-6-7-10-19-13(2)17(4)11-18(14(19)3)12-8-9-15-16-12;1-5-6-9-18-12(2)16(4)10-17(13(18)3)11-7-8-14-15-11;1-9(2)17-11(3)15(5)8-16(12(17)4)10-6-7-13-14-10;1-5-8-17-11(2)15(4)9-16(12(17)3)10-6-7-13-14-10;;;;;;/h5-13H,1-4H3;9-10,12H,5-8,11H2,1-4H3;8-9,11H,5-7,10H2,1-4H3;7-8,10H,5-6,9H2,1-4H3;6-9H,1-5H3;6-7,9H,5,8H2,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyAVPXMBMYKAOJON-UHFFFAOYSA-N
MW2702.23 g/mol
LogP9.04
Rot. Bonds23

About CID 157244752

CID 157244752 (PubChem CID 157244752) has the molecular formula C71H128B12N30Pt6 and a molecular weight of 2702.23 g/mol.

Molecular Properties

Compound NameCID 157244752
PubChem CID157244752
Molecular FormulaC71H128B12N30Pt6
Molecular Weight2702.23 g/mol
Exact Mass2702.99
IUPAC Name—
SMILESCB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C15H21B2N5.C13H25B2N5.C12H23B2N5.C11H21B2N5.2C10H19B2N5.6Pt/c1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-5-6-7-8-11-20-14(2)18(4)12-19(15(20)3)13-9-10-16-17-13;1-5-6-7-10-19-13(2)17(4)11-18(14(19)3)12-8-9-15-16-12;1-5-6-9-18-12(2)16(4)10-17(13(18)3)11-7-8-14-15-11;1-9(2)17-11(3)15(5)8-16(12(17)4)10-6-7-13-14-10;1-5-8-17-11(2)15(4)9-16(12(17)3)10-6-7-13-14-10;;;;;;/h5-13H,1-4H3;9-10,12H,5-8,11H2,1-4H3;8-9,11H,5-7,10H2,1-4H3;7-8,10H,5-6,9H2,1-4H3;6-9H,1-5H3;6-7,9H,5,8H2,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyAVPXMBMYKAOJON-UHFFFAOYSA-N
XLogP9.04
TPSA220.26 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002702.23
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 157244752?
The IUPAC name of CID 157244752 (CID 157244752) is not available.
What is the SMILES notation for CID 157244752?
The canonical SMILES for CID 157244752 is CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(C)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157244752?
The InChIKey is AVPXMBMYKAOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21B2N5.C13H25B2N5.C12H23B2N5.C11H21B2N5.2C10H19B2N5.6Pt/c1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-5-6-7-8-11-20-14(2)18(4)12-19(15(20)3)13-9-10-16-17-13;1-5-6-7-10-19-13(2)17(4)11-18(14(19)3)12-8-9-15-16-12;1-5-6-9-18-12(2)16(4)10-17(13(18)3)11-7-8-14-15-11;1-9(2)17-11(3)15(5)8-16(12(17)4)10-6-7-13-14-10;1-5-8-17-11(2)15(4)9-16(12(17)3)10-6-7-13-14-10;;;;;;/h5-13H,1-4H3;9-10,12H,5-8,11H2,1-4H3;8-9,11H,5-7,10H2,1-4H3;7-8,10H,5-6,9H2,1-4H3;6-9H,1-5H3;6-7,9H,5,8H2,1-4H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 157244752?
CID 157244752 has a molecular weight of 2702.23 g/mol, XLogP of 9.04, 23 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157244752 is sourced from PubChem (CID 157244752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).