CID 157174417

C193H131N18O3Pt6S- — CID 157174417

IUPAC—
SMILESCc1cc(C)c(N(c2[c-]c(-c3ccccn3)ccc2)c2[c-]c(-c3ccccn3)ccc2)c(C)c1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H26N4.C40H28N4.C40H27N3.C31H25N3.C22H12N2O2.C20H13N2OS.6Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;1-22-18-23(2)31(24(3)19-22)34(27-12-8-10-25(20-27)29-14-4-6-16-32-29)28-13-9-11-26(21-28)30-15-5-7-17-33-30;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;;/h1-26H;1-28H;1-27H;4-19H,1-3H3;1-12H;1-6,8-13,23H;;;;;;/q5*-2;-1;;5*+2
InChIKeyNQVRDKFFITZCDP-UHFFFAOYSA-N
MW3952.83 g/mol
LogP48.69
Rot. Bonds29

About CID 157174417

CID 157174417 (PubChem CID 157174417) has the molecular formula C193H131N18O3Pt6S- and a molecular weight of 3952.83 g/mol.

Molecular Properties

Compound NameCID 157174417
PubChem CID157174417
Molecular FormulaC193H131N18O3Pt6S-
Molecular Weight3952.83 g/mol
Exact Mass3949.83
IUPAC Name—
SMILESCc1cc(C)c(N(c2[c-]c(-c3ccccn3)ccc2)c2[c-]c(-c3ccccn3)ccc2)c(C)c1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H26N4.C40H28N4.C40H27N3.C31H25N3.C22H12N2O2.C20H13N2OS.6Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;1-22-18-23(2)31(24(3)19-22)34(27-12-8-10-25(20-27)29-14-4-6-16-32-29)28-13-9-11-26(21-28)30-15-5-7-17-33-30;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;;/h1-26H;1-28H;1-27H;4-19H,1-3H3;1-12H;1-6,8-13,23H;;;;;;/q5*-2;-1;;5*+2
InChIKeyNQVRDKFFITZCDP-UHFFFAOYSA-N
XLogP48.69
TPSA214.50 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003952.83
LogP ≤ 548.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157174417?
The IUPAC name of CID 157174417 (CID 157174417) is not available.
What is the SMILES notation for CID 157174417?
The canonical SMILES for CID 157174417 is Cc1cc(C)c(N(c2[c-]c(-c3ccccn3)ccc2)c2[c-]c(-c3ccccn3)ccc2)c(C)c1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2.
What is the InChIKey of CID 157174417?
The InChIKey is NQVRDKFFITZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.C40H28N4.C40H27N3.C31H25N3.C22H12N2O2.C20H13N2OS.6Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)35-23-25-36(26-24-35)44(37-19-11-13-31(29-37)39-21-7-9-27-41-39)38-20-12-14-32(30-38)40-22-8-10-28-42-40;1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;1-22-18-23(2)31(24(3)19-22)34(27-12-8-10-25(20-27)29-14-4-6-16-32-29)28-13-9-11-26(21-28)30-15-5-7-17-33-30;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;;/h1-26H;1-28H;1-27H;4-19H,1-3H3;1-12H;1-6,8-13,23H;;;;;;/q5*-2;-1;;5*+2.
What are the key properties of CID 157174417?
CID 157174417 has a molecular weight of 3952.83 g/mol, XLogP of 48.69, 29 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174417 is sourced from PubChem (CID 157174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).