2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium

C33H24IrNS- — CID 58769443

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)c2)cc1.[Ir]
InChIInChI=1S/C33H24NS.Ir/c1-22-7-11-24(12-8-22)28-17-29(25-13-9-23(2)10-14-25)19-30(18-28)27-15-16-31(34-21-27)33-20-26-5-3-4-6-32(26)35-33;/h3-19,21H,1-2H3;/q-1;
InChIKeyFRIHZUCILCWNOA-UHFFFAOYSA-N
MW658.85 g/mol
LogP9.38
Rot. Bonds4

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium (PubChem CID 58769443) has the molecular formula C33H24IrNS- and a molecular weight of 658.85 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium
PubChem CID58769443
Molecular FormulaC33H24IrNS-
Molecular Weight658.85 g/mol
Exact Mass659.13
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)c2)cc1.[Ir]
InChIInChI=1S/C33H24NS.Ir/c1-22-7-11-24(12-8-22)28-17-29(25-13-9-23(2)10-14-25)19-30(18-28)27-15-16-31(34-21-27)33-20-26-5-3-4-6-32(26)35-33;/h3-19,21H,1-2H3;/q-1;
InChIKeyFRIHZUCILCWNOA-UHFFFAOYSA-N
XLogP9.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Adamantylthio)-2-phenylpyridine
CID 15133267
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
5-(1-Adamantylthio)-2-phenylpyridine
CID 15133266
3-(4-Phenylsulfanylnaphthalen-2-yl)pyridine
CID 118720485
2-(2-(Phenylthio)phenyl)pyridine
CID 24863894
2-(2-Tert-butylsulfanylphenyl)pyridine
CID 9856234
2-(Dibenzo[b,d]thiophen-4-yl)pyridine
CID 59245852
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
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
2-(6-Fluorotriphenylen-2-yl)-5-thianthren-1-ylpyridine
CID 88923626
2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine
CID 135246491
2-[5-Methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]pyridine
CID 141242033

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium (CID 58769443) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)c2)cc1.[Ir].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium?
The InChIKey is FRIHZUCILCWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NS.Ir/c1-22-7-11-24(12-8-22)28-17-29(25-13-9-23(2)10-14-25)19-30(18-28)27-15-16-31(34-21-27)33-20-26-5-3-4-6-32(26)35-33;/h3-19,21H,1-2H3;/q-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium has a molecular weight of 658.85 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-[3,5-bis(4-methylphenyl)phenyl]pyridine;iridium is sourced from PubChem (CID 58769443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).