CID 159063155

C161H106N16O3Pt5S-2 — CID 159063155

IUPAC—
SMILESOc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[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-c1cccc(n1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H26N4.C40H28N4.C40H27N3.C21H12N3O2.C20H13N2OS.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;1-5-14-13-15(6-1)25-19-10-3-8-17(23-19)18-9-4-12-21(24-18)26-20-11-2-7-16(14)22-20;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;;;;;/q3*-2;2*-1;;;3*+2
InChIKeyYGVIATLLODFPTP-UHFFFAOYSA-N
MW3320.18 g/mol
LogP40.48
Rot. Bonds24

About CID 159063155

CID 159063155 (PubChem CID 159063155) has the molecular formula C161H106N16O3Pt5S-2 and a molecular weight of 3320.18 g/mol.

Molecular Properties

Compound NameCID 159063155
PubChem CID159063155
Molecular FormulaC161H106N16O3Pt5S-2
Molecular Weight3320.18 g/mol
Exact Mass3317.66
IUPAC Name—
SMILESOc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[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-c1cccc(n1)Oc1cccc(n1)-c1cccc(n1)O2
InChIInChI=1S/C40H26N4.C40H28N4.C40H27N3.C21H12N3O2.C20H13N2OS.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;1-5-14-13-15(6-1)25-19-10-3-8-17(23-19)18-9-4-12-21(24-18)26-20-11-2-7-16(14)22-20;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;;;;;/q3*-2;2*-1;;;3*+2
InChIKeyYGVIATLLODFPTP-UHFFFAOYSA-N
XLogP40.48
TPSA198.37 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003320.18
LogP ≤ 540.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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 159063155?
The IUPAC name of CID 159063155 (CID 159063155) is not available.
What is the SMILES notation for CID 159063155?
The canonical SMILES for CID 159063155 is Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt].[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-c1cccc(n1)Oc1cccc(n1)-c1cccc(n1)O2.
What is the InChIKey of CID 159063155?
The InChIKey is YGVIATLLODFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.C40H28N4.C40H27N3.C21H12N3O2.C20H13N2OS.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;1-5-14-13-15(6-1)25-19-10-3-8-17(23-19)18-9-4-12-21(24-18)26-20-11-2-7-16(14)22-20;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;;;;;/q3*-2;2*-1;;;3*+2.
What are the key properties of CID 159063155?
CID 159063155 has a molecular weight of 3320.18 g/mol, XLogP of 40.48, 24 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159063155 is sourced from PubChem (CID 159063155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).