CID 59358444

C67H46N6O2PtS2 — CID 59358444

IUPAC—
SMILESCCC(COc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Pt+2].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21
InChIInChI=1S/C36H28N3O2S.C31H18N3S.Pt/c1-3-25(40-2)22-41-26-15-13-24(14-16-26)39-31-11-7-6-8-27(31)30-20-23(12-17-32(30)39)34-21-33-35(42-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-21,25H,3,22H2,1-2H3;1-11,13-19H;/q2*-1;+2
InChIKeyLNQKQXCINCSGAR-UHFFFAOYSA-N
MW1226.36 g/mol
LogP17.33
Rot. Bonds9

About CID 59358444

CID 59358444 (PubChem CID 59358444) has the molecular formula C67H46N6O2PtS2 and a molecular weight of 1226.36 g/mol.

Molecular Properties

Compound NameCID 59358444
PubChem CID59358444
Molecular FormulaC67H46N6O2PtS2
Molecular Weight1226.36 g/mol
Exact Mass1225.28
IUPAC Name—
SMILESCCC(COc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Pt+2].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21
InChIInChI=1S/C36H28N3O2S.C31H18N3S.Pt/c1-3-25(40-2)22-41-26-15-13-24(14-16-26)39-31-11-7-6-8-27(31)30-20-23(12-17-32(30)39)34-21-33-35(42-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-21,25H,3,22H2,1-2H3;1-11,13-19H;/q2*-1;+2
InChIKeyLNQKQXCINCSGAR-UHFFFAOYSA-N
XLogP17.33
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.36
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 59358444?
The IUPAC name of CID 59358444 (CID 59358444) is not available.
What is the SMILES notation for CID 59358444?
The canonical SMILES for CID 59358444 is CCC(COc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Pt+2].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21.
What is the InChIKey of CID 59358444?
The InChIKey is LNQKQXCINCSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N3O2S.C31H18N3S.Pt/c1-3-25(40-2)22-41-26-15-13-24(14-16-26)39-31-11-7-6-8-27(31)30-20-23(12-17-32(30)39)34-21-33-35(42-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-21,25H,3,22H2,1-2H3;1-11,13-19H;/q2*-1;+2.
What are the key properties of CID 59358444?
CID 59358444 has a molecular weight of 1226.36 g/mol, XLogP of 17.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358444 is sourced from PubChem (CID 59358444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).