CID 159743323

C100H136B16N56Pt8Si4-4 — CID 159743323

IUPAC—
SMILESCB1N(C)B(C)N(c2nnn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2nnn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2nnn[n-]2)B(C)N1C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CB1N(c2ccccc2)[SiH]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1c1ccccc1.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2nnn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C21H19B2N7.C20H19B2N7Si.C14H21B2N7.C13H21B2N7Si.C11H15B2N7.C10H15B2N7Si.C6H13B2N7.C5H13B2N7Si.8Pt/c1-28-22(18-11-5-2-6-12-18)29(20-15-9-4-10-16-20)17-30(21-24-26-27-25-21)23(28)19-13-7-3-8-14-19;1-27-21(17-11-5-2-6-12-17)28(19-15-9-4-10-16-19)30-29(20-23-25-26-24-20)22(27)18-13-7-3-8-14-18;1-14(2,3)23-15(4)21(12-9-7-6-8-10-12)11-22(16(23)5)13-17-19-20-18-13;1-13(2,3)22-14(4)20(11-9-7-6-8-10-11)23-21(15(22)5)12-16-18-19-17-12;1-12-18(3)13(2)20(11-14-16-17-15-11)9-19(12)10-7-5-4-6-8-10;1-11-17(3)12(2)19(10-13-15-16-14-10)20-18(11)9-7-5-4-6-8-9;1-7-13(3)5-15(8(2)14(7)4)6-9-11-12-10-6;1-6-12(3)7(2)14(15-13(6)4)5-8-10-11-9-5;;;;;;;;/h2-17H,1H3;2-16,30H,1H3;6-11H,1-5H3;6-10,23H,1-5H3;4-9H,1-3H3;4-8,20H,1-3H3;5H,1-4H3;15H,1-4H3;;;;;;;;/q-2;-1;-2;-1;-2;-1;-2;-1;;;;;4*+2
InChIKeyLYGMBVNUSWIRKB-UHFFFAOYSA-N
MW3968.54 g/mol
LogP0.41
Rot. Bonds18

About CID 159743323

CID 159743323 (PubChem CID 159743323) has the molecular formula C100H136B16N56Pt8Si4-4 and a molecular weight of 3968.54 g/mol.

Molecular Properties

Compound NameCID 159743323
PubChem CID159743323
Molecular FormulaC100H136B16N56Pt8Si4-4
Molecular Weight3968.54 g/mol
Exact Mass3969.01
IUPAC Name—
SMILESCB1N(C)B(C)N(c2nnn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2nnn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2nnn[n-]2)B(C)N1C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CB1N(c2ccccc2)[SiH]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1c1ccccc1.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2nnn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C21H19B2N7.C20H19B2N7Si.C14H21B2N7.C13H21B2N7Si.C11H15B2N7.C10H15B2N7Si.C6H13B2N7.C5H13B2N7Si.8Pt/c1-28-22(18-11-5-2-6-12-18)29(20-15-9-4-10-16-20)17-30(21-24-26-27-25-21)23(28)19-13-7-3-8-14-19;1-27-21(17-11-5-2-6-12-17)28(19-15-9-4-10-16-19)30-29(20-23-25-26-24-20)22(27)18-13-7-3-8-14-18;1-14(2,3)23-15(4)21(12-9-7-6-8-10-12)11-22(16(23)5)13-17-19-20-18-13;1-13(2,3)22-14(4)20(11-9-7-6-8-10-11)23-21(15(22)5)12-16-18-19-17-12;1-12-18(3)13(2)20(11-14-16-17-15-11)9-19(12)10-7-5-4-6-8-10;1-11-17(3)12(2)19(10-13-15-16-14-10)20-18(11)9-7-5-4-6-8-9;1-7-13(3)5-15(8(2)14(7)4)6-9-11-12-10-6;1-6-12(3)7(2)14(15-13(6)4)5-8-10-11-9-5;;;;;;;;/h2-17H,1H3;2-16,30H,1H3;6-11H,1-5H3;6-10,23H,1-5H3;4-9H,1-3H3;4-8,20H,1-3H3;5H,1-4H3;15H,1-4H3;;;;;;;;/q-2;-1;-2;-1;-2;-1;-2;-1;;;;;4*+2
InChIKeyLYGMBVNUSWIRKB-UHFFFAOYSA-N
XLogP0.41
TPSA499.92 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds18
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003968.54
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'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 159743323?
The IUPAC name of CID 159743323 (CID 159743323) is not available.
What is the SMILES notation for CID 159743323?
The canonical SMILES for CID 159743323 is CB1N(C)B(C)N(c2nnn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2nnn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[CH-]N(c2nnn[n-]2)B(C)N1C.CB1N(C)[SiH]N(c2nnn[n-]2)B(C)N1C.CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CB1N(c2ccccc2)[SiH]N(c2nnn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1c1ccccc1.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2nnn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 159743323?
The InChIKey is LYGMBVNUSWIRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19B2N7.C20H19B2N7Si.C14H21B2N7.C13H21B2N7Si.C11H15B2N7.C10H15B2N7Si.C6H13B2N7.C5H13B2N7Si.8Pt/c1-28-22(18-11-5-2-6-12-18)29(20-15-9-4-10-16-20)17-30(21-24-26-27-25-21)23(28)19-13-7-3-8-14-19;1-27-21(17-11-5-2-6-12-17)28(19-15-9-4-10-16-19)30-29(20-23-25-26-24-20)22(27)18-13-7-3-8-14-18;1-14(2,3)23-15(4)21(12-9-7-6-8-10-12)11-22(16(23)5)13-17-19-20-18-13;1-13(2,3)22-14(4)20(11-9-7-6-8-10-11)23-21(15(22)5)12-16-18-19-17-12;1-12-18(3)13(2)20(11-14-16-17-15-11)9-19(12)10-7-5-4-6-8-10;1-11-17(3)12(2)19(10-13-15-16-14-10)20-18(11)9-7-5-4-6-8-9;1-7-13(3)5-15(8(2)14(7)4)6-9-11-12-10-6;1-6-12(3)7(2)14(15-13(6)4)5-8-10-11-9-5;;;;;;;;/h2-17H,1H3;2-16,30H,1H3;6-11H,1-5H3;6-10,23H,1-5H3;4-9H,1-3H3;4-8,20H,1-3H3;5H,1-4H3;15H,1-4H3;;;;;;;;/q-2;-1;-2;-1;-2;-1;-2;-1;;;;;4*+2.
What are the key properties of CID 159743323?
CID 159743323 has a molecular weight of 3968.54 g/mol, XLogP of 0.41, 18 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159743323 is sourced from PubChem (CID 159743323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).