2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium

C31H26IrN2S-2 — CID 154587813

IUPAC2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium
SMILESC1=C(c2ccccn2)[CH-]CC(C2CC2)=C1.[2H]c1nc(-c2[c-]cccc3ccccc3sc2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C17H12NS.C14H14N.Ir/c1-2-9-15(16-10-5-6-12-18-16)13-19-17-11-4-3-8-14(17)7-1;1-2-10-15-14(3-1)13-8-6-12(7-9-13)11-4-5-11;/h1-8,10-13H;1-3,6,8-11H,4-5,7H2;/q2*-1;/b7-1-,15-13+;;/i5D,6D,10D,12D;;
InChIKeyWBUXBGSPNHNMGA-MINKGNGCSA-N
MW654.87 g/mol
LogP8.29
Rot. Bonds3

About 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium

2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium (PubChem CID 154587813) has the molecular formula C31H26IrN2S-2 and a molecular weight of 654.87 g/mol. Its IUPAC name is 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium
PubChem CID154587813
Molecular FormulaC31H26IrN2S-2
Molecular Weight654.87 g/mol
Exact Mass655.17
IUPAC Name2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium
SMILESC1=C(c2ccccn2)[CH-]CC(C2CC2)=C1.[2H]c1nc(-c2[c-]cccc3ccccc3sc2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C17H12NS.C14H14N.Ir/c1-2-9-15(16-10-5-6-12-18-16)13-19-17-11-4-3-8-14(17)7-1;1-2-10-15-14(3-1)13-8-6-12(7-9-13)11-4-5-11;/h1-8,10-13H;1-3,6,8-11H,4-5,7H2;/q2*-1;/b7-1-,15-13+;;/i5D,6D,10D,12D;;
InChIKeyWBUXBGSPNHNMGA-MINKGNGCSA-N
XLogP8.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium?
The IUPAC name of 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium (CID 154587813) is 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium.
What is the SMILES notation for 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium?
The canonical SMILES for 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium is C1=C(c2ccccn2)[CH-]CC(C2CC2)=C1.[2H]c1nc(-c2[c-]cccc3ccccc3sc2)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium?
The InChIKey is WBUXBGSPNHNMGA-MINKGNGCSA-N. The full InChI is InChI=1S/C17H12NS.C14H14N.Ir/c1-2-9-15(16-10-5-6-12-18-16)13-19-17-11-4-3-8-14(17)7-1;1-2-10-15-14(3-1)13-8-6-12(7-9-13)11-4-5-11;/h1-8,10-13H;1-3,6,8-11H,4-5,7H2;/q2*-1;/b7-1-,15-13+;;/i5D,6D,10D,12D;;.
What are the key properties of 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium?
2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium has a molecular weight of 654.87 g/mol, XLogP of 8.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium is sourced from PubChem (CID 154587813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).