CID 157306727

C167H146FN12O10Pt6S2-3 — CID 157306727

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1c(C(C)(C)C)cc(-c3cccc4ccc[c-]c34)nc12.CC(C)(C)c1cc[c-]c2c(-c3cccc(-c4cccc(-c5cccc6ccc[c-]c56)n4)n3)cccc12.COc1cc(C(=O)O)nc(C(C)(C)c2cc(OC)cc(C(=S)[S-])n2)c1.COc1cc(C2=[C-]C=CC2(C)C)nc(C(C)(C)c2cc(OC)cc(-c3[c-]cccc3)n2)c1.COc1cc2nc(c1)C(C)(C)c1cc(OC)cc(n1)-c1[c-]c(cc(F)c1)C(C)(C)c1[c-]c-2ccc1.Oc1ccccc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt]
InChIInChI=1S/C36H33N2O.C34H26N2.C30H27FN2O2.C28H28N2O2.C22H15N2O.C17H18N2O4S2.6Pt/c1-35(2,3)28-20-30(24-16-11-13-22-12-7-8-14-23(22)24)37-33-25(28)18-19-26-29(36(4,5)6)21-31(38-34(26)33)27-15-9-10-17-32(27)39;1-34(2,3)29-18-8-14-25-26(29)15-7-17-28(25)31-20-10-22-33(36-31)32-21-9-19-30(35-32)27-16-6-12-23-11-4-5-13-24(23)27;1-29(2)20-9-7-8-18(10-20)25-14-23(34-5)16-27(32-25)30(3,4)28-17-24(35-6)15-26(33-28)19-11-21(29)13-22(31)12-19;1-27(2)14-10-13-22(27)24-16-21(32-6)18-26(30-24)28(3,4)25-17-20(31-5)15-23(29-25)19-11-8-7-9-12-19;25-22-15-5-4-10-17(22)19-12-7-14-21(24-19)20-13-6-11-18(23-20)16-8-2-1-3-9-16;1-17(2,13-7-9(22-3)5-11(18-13)15(20)21)14-8-10(23-4)6-12(19-14)16(24)25;;;;;;/h7-13,15-21,39H,1-6H3;4-12,15-22H,1-3H3;7-9,12-17H,1-6H3;7-11,14-18H,1-6H3;1-8,10-15,25H;5-8H,1-4H3,(H,20,21)(H,24,25);;;;;;/q-1;3*-2;-1;;;;;3*+2/p-1
InChIKeySPBZIJYWNNEZJG-UHFFFAOYSA-M
MW3734.68 g/mol
LogP38.36
Rot. Bonds22

About CID 157306727

CID 157306727 (PubChem CID 157306727) has the molecular formula C167H146FN12O10Pt6S2-3 and a molecular weight of 3734.68 g/mol.

Molecular Properties

Compound NameCID 157306727
PubChem CID157306727
Molecular FormulaC167H146FN12O10Pt6S2-3
Molecular Weight3734.68 g/mol
Exact Mass3731.86
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1c(C(C)(C)C)cc(-c3cccc4ccc[c-]c34)nc12.CC(C)(C)c1cc[c-]c2c(-c3cccc(-c4cccc(-c5cccc6ccc[c-]c56)n4)n3)cccc12.COc1cc(C(=O)O)nc(C(C)(C)c2cc(OC)cc(C(=S)[S-])n2)c1.COc1cc(C2=[C-]C=CC2(C)C)nc(C(C)(C)c2cc(OC)cc(-c3[c-]cccc3)n2)c1.COc1cc2nc(c1)C(C)(C)c1cc(OC)cc(n1)-c1[c-]c(cc(F)c1)C(C)(C)c1[c-]c-2ccc1.Oc1ccccc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt]
InChIInChI=1S/C36H33N2O.C34H26N2.C30H27FN2O2.C28H28N2O2.C22H15N2O.C17H18N2O4S2.6Pt/c1-35(2,3)28-20-30(24-16-11-13-22-12-7-8-14-23(22)24)37-33-25(28)18-19-26-29(36(4,5)6)21-31(38-34(26)33)27-15-9-10-17-32(27)39;1-34(2,3)29-18-8-14-25-26(29)15-7-17-28(25)31-20-10-22-33(36-31)32-21-9-19-30(35-32)27-16-6-12-23-11-4-5-13-24(23)27;1-29(2)20-9-7-8-18(10-20)25-14-23(34-5)16-27(32-25)30(3,4)28-17-24(35-6)15-26(33-28)19-11-21(29)13-22(31)12-19;1-27(2)14-10-13-22(27)24-16-21(32-6)18-26(30-24)28(3,4)25-17-20(31-5)15-23(29-25)19-11-8-7-9-12-19;25-22-15-5-4-10-17(22)19-12-7-14-21(24-19)20-13-6-11-18(23-20)16-8-2-1-3-9-16;1-17(2,13-7-9(22-3)5-11(18-13)15(20)21)14-8-10(23-4)6-12(19-14)16(24)25;;;;;;/h7-13,15-21,39H,1-6H3;4-12,15-22H,1-3H3;7-9,12-17H,1-6H3;7-11,14-18H,1-6H3;1-8,10-15,25H;5-8H,1-4H3,(H,20,21)(H,24,25);;;;;;/q-1;3*-2;-1;;;;;3*+2/p-1
InChIKeySPBZIJYWNNEZJG-UHFFFAOYSA-M
XLogP38.36
TPSA287.82 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003734.68
LogP ≤ 538.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 157306727 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 157306727?
The IUPAC name of CID 157306727 (CID 157306727) is not available.
What is the SMILES notation for CID 157306727?
The canonical SMILES for CID 157306727 is CC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1c(C(C)(C)C)cc(-c3cccc4ccc[c-]c34)nc12.CC(C)(C)c1cc[c-]c2c(-c3cccc(-c4cccc(-c5cccc6ccc[c-]c56)n4)n3)cccc12.COc1cc(C(=O)O)nc(C(C)(C)c2cc(OC)cc(C(=S)[S-])n2)c1.COc1cc(C2=[C-]C=CC2(C)C)nc(C(C)(C)c2cc(OC)cc(-c3[c-]cccc3)n2)c1.COc1cc2nc(c1)C(C)(C)c1cc(OC)cc(n1)-c1[c-]c(cc(F)c1)C(C)(C)c1[c-]c-2ccc1.Oc1ccccc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].
What is the InChIKey of CID 157306727?
The InChIKey is SPBZIJYWNNEZJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33N2O.C34H26N2.C30H27FN2O2.C28H28N2O2.C22H15N2O.C17H18N2O4S2.6Pt/c1-35(2,3)28-20-30(24-16-11-13-22-12-7-8-14-23(22)24)37-33-25(28)18-19-26-29(36(4,5)6)21-31(38-34(26)33)27-15-9-10-17-32(27)39;1-34(2,3)29-18-8-14-25-26(29)15-7-17-28(25)31-20-10-22-33(36-31)32-21-9-19-30(35-32)27-16-6-12-23-11-4-5-13-24(23)27;1-29(2)20-9-7-8-18(10-20)25-14-23(34-5)16-27(32-25)30(3,4)28-17-24(35-6)15-26(33-28)19-11-21(29)13-22(31)12-19;1-27(2)14-10-13-22(27)24-16-21(32-6)18-26(30-24)28(3,4)25-17-20(31-5)15-23(29-25)19-11-8-7-9-12-19;25-22-15-5-4-10-17(22)19-12-7-14-21(24-19)20-13-6-11-18(23-20)16-8-2-1-3-9-16;1-17(2,13-7-9(22-3)5-11(18-13)15(20)21)14-8-10(23-4)6-12(19-14)16(24)25;;;;;;/h7-13,15-21,39H,1-6H3;4-12,15-22H,1-3H3;7-9,12-17H,1-6H3;7-11,14-18H,1-6H3;1-8,10-15,25H;5-8H,1-4H3,(H,20,21)(H,24,25);;;;;;/q-1;3*-2;-1;;;;;3*+2/p-1.
What are the key properties of CID 157306727?
CID 157306727 has a molecular weight of 3734.68 g/mol, XLogP of 38.36, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157306727 is sourced from PubChem (CID 157306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).