CID 59358404

C65H52N5O3PtS-3 — CID 59358404

IUPAC—
SMILESCCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc1-2
InChIInChI=1S/C43H27N3OS.C22H25N2O2.Pt/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-19,22-25,39H,20-21H2;6-9,11-14,20H,5,15H2,1-4H3;/q-2;-1;
InChIKeyQVQOOLSZMGMBFM-UHFFFAOYSA-N
MW1178.31 g/mol
LogP16.86
Rot. Bonds10

About CID 59358404

CID 59358404 (PubChem CID 59358404) has the molecular formula C65H52N5O3PtS-3 and a molecular weight of 1178.31 g/mol.

Molecular Properties

Compound NameCID 59358404
PubChem CID59358404
Molecular FormulaC65H52N5O3PtS-3
Molecular Weight1178.31 g/mol
Exact Mass1177.35
IUPAC Name—
SMILESCCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc1-2
InChIInChI=1S/C43H27N3OS.C22H25N2O2.Pt/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-19,22-25,39H,20-21H2;6-9,11-14,20H,5,15H2,1-4H3;/q-2;-1;
InChIKeyQVQOOLSZMGMBFM-UHFFFAOYSA-N
XLogP16.86
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.31
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59358404?
The IUPAC name of CID 59358404 (CID 59358404) is not available.
What is the SMILES notation for CID 59358404?
The canonical SMILES for CID 59358404 is CCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc1-2.
What is the InChIKey of CID 59358404?
The InChIKey is QVQOOLSZMGMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3OS.C22H25N2O2.Pt/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-19,22-25,39H,20-21H2;6-9,11-14,20H,5,15H2,1-4H3;/q-2;-1;.
What are the key properties of CID 59358404?
CID 59358404 has a molecular weight of 1178.31 g/mol, XLogP of 16.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358404 is sourced from PubChem (CID 59358404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).