bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)

C44H36N2PtS2 — CID 58939578

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)
SMILESCc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt+2]
InChIInChI=1S/2C22H18NS.Pt/c2*1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;/h2*4-12H,1-3H3;/q2*-1;+2
InChIKeyPTQNDNQOJIJOBW-UHFFFAOYSA-N
MW852.00 g/mol
LogP12.71
Rot. Bonds4

About bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)

bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+) (PubChem CID 58939578) has the molecular formula C44H36N2PtS2 and a molecular weight of 852.00 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+).

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)
PubChem CID58939578
Molecular FormulaC44H36N2PtS2
Molecular Weight852.00 g/mol
Exact Mass851.20
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)
SMILESCc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt+2]
InChIInChI=1S/2C22H18NS.Pt/c2*1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;/h2*4-12H,1-3H3;/q2*-1;+2
InChIKeyPTQNDNQOJIJOBW-UHFFFAOYSA-N
XLogP12.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.00
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
1-(3H-1-benzothiophen-3-id-2-yl)-4-naphthalen-1-ylisoquinoline;2-methyl-6-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum(2+)
CID 57872615
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
[2-(o-Tolyl)pyridine]-[chlorprothixene]
CID 132472643
4-Dibenzothiophen-3-yl-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]phenyl]-5-methylphenyl]phenyl]-2-phenylpyridine
CID 157524108
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
2-[1-(2-Pyridin-2-ylnaphthalen-1-yl)sulfanylnaphthalen-2-yl]pyridine
CID 54452681
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 57615522
10-Phenanthren-9-yl-5-(4-pyridin-2-ylphenyl)sulfanylbenzo[g]isoquinoline
CID 57912749

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+) (CID 58939578) is bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+).
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+) is Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt+2].
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)?
The InChIKey is PTQNDNQOJIJOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18NS.Pt/c2*1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;/h2*4-12H,1-3H3;/q2*-1;+2.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)?
bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+) has a molecular weight of 852.00 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+) is sourced from PubChem (CID 58939578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).