CID 159058690

C81H117B10N25Pt5 — CID 159058690

IUPAC—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pt/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyJYELZIGWVASDFM-UHFFFAOYSA-N
MW2524.51 g/mol
LogP14.49
Rot. Bonds25

About CID 159058690

CID 159058690 (PubChem CID 159058690) has the molecular formula C81H117B10N25Pt5 and a molecular weight of 2524.51 g/mol.

Molecular Properties

Compound NameCID 159058690
PubChem CID159058690
Molecular FormulaC81H117B10N25Pt5
Molecular Weight2524.51 g/mol
Exact Mass2524.91
IUPAC Name—
SMILESCB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pt/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyJYELZIGWVASDFM-UHFFFAOYSA-N
XLogP14.49
TPSA183.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002524.51
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 159058690?
The IUPAC name of CID 159058690 (CID 159058690) is not available.
What is the SMILES notation for CID 159058690?
The canonical SMILES for CID 159058690 is CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159058690?
The InChIKey is JYELZIGWVASDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27B2N5.C17H25B2N5.C16H23B2N5.2C15H21B2N5.5Pt/c1-4-5-6-10-15-25-19(2)23(17-11-8-7-9-12-17)16-24(20(25)3)18-13-14-21-22-18;1-4-5-9-14-24-18(2)22(16-10-7-6-8-11-16)15-23(19(24)3)17-12-13-20-21-17;1-4-5-13-23-17(2)21(15-9-7-6-8-10-15)14-22(18(23)3)16-11-12-19-20-16;1-13(2)22-16(3)20(14-8-6-5-7-9-14)12-21(17(22)4)15-10-11-18-19-15;1-4-12-22-16(2)20(14-8-6-5-7-9-14)13-21(17(22)3)15-10-11-18-19-15;;;;;/h7-9,11-14,16H,4-6,10,15H2,1-3H3;6-8,10-13,15H,4-5,9,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;5-13H,1-4H3;5-11,13H,4,12H2,1-3H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159058690?
CID 159058690 has a molecular weight of 2524.51 g/mol, XLogP of 14.49, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159058690 is sourced from PubChem (CID 159058690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).