CID 158691993

C163H109N15O3Pt5S — CID 158691993

IUPAC—
SMILESOc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[CH3-].[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(-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.C22H12N2O2.C20H13N2OS.CH3.5Pt/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;1-5-15-13-17(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;1-12H;1-6,8-13,23H;1H3;;;;;/q4*-2;2*-1;5*+2
InChIKeyKMNMDSZFPPJYDV-UHFFFAOYSA-N
MW3333.22 g/mol
LogP41.33
Rot. Bonds24

About CID 158691993

CID 158691993 (PubChem CID 158691993) has the molecular formula C163H109N15O3Pt5S and a molecular weight of 3333.22 g/mol.

Molecular Properties

Compound NameCID 158691993
PubChem CID158691993
Molecular FormulaC163H109N15O3Pt5S
Molecular Weight3333.22 g/mol
Exact Mass3330.68
IUPAC Name—
SMILESOc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[CH3-].[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(-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.C22H12N2O2.C20H13N2OS.CH3.5Pt/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;1-5-15-13-17(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;1-12H;1-6,8-13,23H;1H3;;;;;/q4*-2;2*-1;5*+2
InChIKeyKMNMDSZFPPJYDV-UHFFFAOYSA-N
XLogP41.33
TPSA185.48 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003333.22
LogP ≤ 541.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 158691993?
The IUPAC name of CID 158691993 (CID 158691993) is not available.
What is the SMILES notation for CID 158691993?
The canonical SMILES for CID 158691993 is Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[CH3-].[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(-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 158691993?
The InChIKey is KMNMDSZFPPJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.C40H28N4.C40H27N3.C22H12N2O2.C20H13N2OS.CH3.5Pt/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;1-5-15-13-17(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;1-12H;1-6,8-13,23H;1H3;;;;;/q4*-2;2*-1;5*+2.
What are the key properties of CID 158691993?
CID 158691993 has a molecular weight of 3333.22 g/mol, XLogP of 41.33, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158691993 is sourced from PubChem (CID 158691993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).