10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine

C43H37IrN3OS-2 — CID 153432996

IUPAC10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)c1ccc(N2c3ccccc3Oc3c(-c4nccc5sccc45)[c-]ccc32)cc1.Cc1[c-]c(-c2ccccn2)cc(C)c1C.[Ir]
InChIInChI=1S/C29H23N2OS.C14H14N.Ir/c1-29(2,3)19-11-13-20(14-12-19)31-23-8-4-5-10-25(23)32-28-22(7-6-9-24(28)31)27-21-16-18-33-26(21)15-17-30-27;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;/h4-6,8-18H,1-3H3;4-8H,1-3H3;/q2*-1;
InChIKeyBEQYGEFYXVWMDT-UHFFFAOYSA-N
MW836.07 g/mol
LogP12.11
Rot. Bonds3

About 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine

10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine (PubChem CID 153432996) has the molecular formula C43H37IrN3OS-2 and a molecular weight of 836.07 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine
PubChem CID153432996
Molecular FormulaC43H37IrN3OS-2
Molecular Weight836.07 g/mol
Exact Mass836.23
IUPAC Name10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)c1ccc(N2c3ccccc3Oc3c(-c4nccc5sccc45)[c-]ccc32)cc1.Cc1[c-]c(-c2ccccn2)cc(C)c1C.[Ir]
InChIInChI=1S/C29H23N2OS.C14H14N.Ir/c1-29(2,3)19-11-13-20(14-12-19)31-23-8-4-5-10-25(23)32-28-22(7-6-9-24(28)31)27-21-16-18-33-26(21)15-17-30-27;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;/h4-6,8-18H,1-3H3;4-8H,1-3H3;/q2*-1;
InChIKeyBEQYGEFYXVWMDT-UHFFFAOYSA-N
XLogP12.11
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.07
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine (CID 153432996) is 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine is CC(C)(C)c1ccc(N2c3ccccc3Oc3c(-c4nccc5sccc45)[c-]ccc32)cc1.Cc1[c-]c(-c2ccccn2)cc(C)c1C.[Ir].
What is the InChIKey of 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine?
The InChIKey is BEQYGEFYXVWMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2OS.C14H14N.Ir/c1-29(2,3)19-11-13-20(14-12-19)31-23-8-4-5-10-25(23)32-28-22(7-6-9-24(28)31)27-21-16-18-33-26(21)15-17-30-27;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;/h4-6,8-18H,1-3H3;4-8H,1-3H3;/q2*-1;.
What are the key properties of 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine?
10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine has a molecular weight of 836.07 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-4-thieno[3,2-c]pyridin-4-yl-3H-phenoxazin-3-ide;iridium;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 153432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).