4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline

C31H22N2PtS2 — CID 142014507

IUPAC4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline
SMILESC(#Cc1cnc2ccccc2c1)CCC#Cc1cnc2ccccc2c1.Cc1ccc([S-])c([S-])c1.[Pt+2]
InChIInChI=1S/C24H16N2.C7H8S2.Pt/c1(3-9-19-15-21-11-5-7-13-23(21)25-17-19)2-4-10-20-16-22-12-6-8-14-24(22)26-18-20;1-5-2-3-6(8)7(9)4-5;/h5-8,11-18H,1-2H2;2-4,8-9H,1H3;/q;;+2/p-2
InChIKeyWKUXDLWCRNRSHU-UHFFFAOYSA-L
MW681.74 g/mol
LogP6.77
Rot. Bonds1

About 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline

4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline (PubChem CID 142014507) has the molecular formula C31H22N2PtS2 and a molecular weight of 681.74 g/mol. Its IUPAC name is 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline.

Molecular Properties

Compound Name4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline
PubChem CID142014507
Molecular FormulaC31H22N2PtS2
Molecular Weight681.74 g/mol
Exact Mass681.09
IUPAC Name4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline
SMILESC(#Cc1cnc2ccccc2c1)CCC#Cc1cnc2ccccc2c1.Cc1ccc([S-])c([S-])c1.[Pt+2]
InChIInChI=1S/C24H16N2.C7H8S2.Pt/c1(3-9-19-15-21-11-5-7-13-23(21)25-17-19)2-4-10-20-16-22-12-6-8-14-24(22)26-18-20;1-5-2-3-6(8)7(9)4-5;/h5-8,11-18H,1-2H2;2-4,8-9H,1H3;/q;;+2/p-2
InChIKeyWKUXDLWCRNRSHU-UHFFFAOYSA-L
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline?
The IUPAC name of 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline (CID 142014507) is 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline.
What is the SMILES notation for 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline?
The canonical SMILES for 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline is C(#Cc1cnc2ccccc2c1)CCC#Cc1cnc2ccccc2c1.Cc1ccc([S-])c([S-])c1.[Pt+2].
What is the InChIKey of 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline?
The InChIKey is WKUXDLWCRNRSHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2.C7H8S2.Pt/c1(3-9-19-15-21-11-5-7-13-23(21)25-17-19)2-4-10-20-16-22-12-6-8-14-24(22)26-18-20;1-5-2-3-6(8)7(9)4-5;/h5-8,11-18H,1-2H2;2-4,8-9H,1H3;/q;;+2/p-2.
What are the key properties of 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline?
4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline has a molecular weight of 681.74 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,2-dithiolate;platinum(2+);3-(6-quinolin-3-ylhexa-1,5-diynyl)quinoline is sourced from PubChem (CID 142014507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).