CID 157304812

C130H88N20O2PdPt4S2 — CID 157304812

IUPAC—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Pd+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.Pd.4Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;;;;;/q4*-2;2*-1;5*+2
InChIKeyLHWLAVVOGLEFEJ-UHFFFAOYSA-N
MW2913.14 g/mol
LogP32.45
Rot. Bonds17

About CID 157304812

CID 157304812 (PubChem CID 157304812) has the molecular formula C130H88N20O2PdPt4S2 and a molecular weight of 2913.14 g/mol.

Molecular Properties

Compound NameCID 157304812
PubChem CID157304812
Molecular FormulaC130H88N20O2PdPt4S2
Molecular Weight2913.14 g/mol
Exact Mass2910.45
IUPAC Name—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Pd+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.Pd.4Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;;;;;/q4*-2;2*-1;5*+2
InChIKeyLHWLAVVOGLEFEJ-UHFFFAOYSA-N
XLogP32.45
TPSA242.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002913.14
LogP ≤ 532.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157304812?
The IUPAC name of CID 157304812 (CID 157304812) is not available.
What is the SMILES notation for CID 157304812?
The canonical SMILES for CID 157304812 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Pd+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of CID 157304812?
The InChIKey is LHWLAVVOGLEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.Pd.4Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;;;;;/q4*-2;2*-1;5*+2.
What are the key properties of CID 157304812?
CID 157304812 has a molecular weight of 2913.14 g/mol, XLogP of 32.45, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157304812 is sourced from PubChem (CID 157304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).