CID 157408435

C146H94N12O4Pt5S — CID 157408435

IUPAC—
SMILESO=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.Oc1ccsc1-c1cccc(-c2[c-]c(-c3[c-]cccc3)ccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[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/C40H28N4.C40H27N3.C23H14N2O.C22H12N2O2.C21H13NOS.5Pt/c1-3-15-33(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;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;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;23-20-12-13-24-21(20)19-11-5-10-18(22-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15;;;;;/h1-28H;1-27H;1-14H;1-12H;1-6,8-13,23H;;;;;/q5*-2;5*+2
InChIKeyTZCLJVDMVFBSFO-UHFFFAOYSA-N
MW3087.89 g/mol
LogP35.95
Rot. Bonds22

About CID 157408435

CID 157408435 (PubChem CID 157408435) has the molecular formula C146H94N12O4Pt5S and a molecular weight of 3087.89 g/mol.

Molecular Properties

Compound NameCID 157408435
PubChem CID157408435
Molecular FormulaC146H94N12O4Pt5S
Molecular Weight3087.89 g/mol
Exact Mass3085.55
IUPAC Name—
SMILESO=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.Oc1ccsc1-c1cccc(-c2[c-]c(-c3[c-]cccc3)ccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[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/C40H28N4.C40H27N3.C23H14N2O.C22H12N2O2.C21H13NOS.5Pt/c1-3-15-33(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;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;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;23-20-12-13-24-21(20)19-11-5-10-18(22-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15;;;;;/h1-28H;1-27H;1-14H;1-12H;1-6,8-13,23H;;;;;/q5*-2;5*+2
InChIKeyTZCLJVDMVFBSFO-UHFFFAOYSA-N
XLogP35.95
TPSA181.49 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.89
LogP ≤ 535.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze CID 157408435 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 157408435?
The IUPAC name of CID 157408435 (CID 157408435) is not available.
What is the SMILES notation for CID 157408435?
The canonical SMILES for CID 157408435 is O=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.Oc1ccsc1-c1cccc(-c2[c-]c(-c3[c-]cccc3)ccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[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 157408435?
The InChIKey is TZCLJVDMVFBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4.C40H27N3.C23H14N2O.C22H12N2O2.C21H13NOS.5Pt/c1-3-15-33(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;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;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;23-20-12-13-24-21(20)19-11-5-10-18(22-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15;;;;;/h1-28H;1-27H;1-14H;1-12H;1-6,8-13,23H;;;;;/q5*-2;5*+2.
What are the key properties of CID 157408435?
CID 157408435 has a molecular weight of 3087.89 g/mol, XLogP of 35.95, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157408435 is sourced from PubChem (CID 157408435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).