4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine

C46H36IrN4S-2 — CID 164826561

IUPAC4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
SMILESCc1c[c-]c(-c2nc3c(C(C)(C)C)nccc3n2-c2ccccc2)c2sc3cc(-c4ccccc4)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H28N3S.C11H8N.Ir/c1-22-15-17-27(32-30(22)26-18-16-24(21-29(26)39-32)23-11-7-5-8-12-23)34-37-31-28(19-20-36-33(31)35(2,3)4)38(34)25-13-9-6-10-14-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-21H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyNDVOGUGUSIHQNX-UHFFFAOYSA-N
MW869.11 g/mol
LogP12.07
Rot. Bonds4

About 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine

4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (PubChem CID 164826561) has the molecular formula C46H36IrN4S-2 and a molecular weight of 869.11 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
PubChem CID164826561
Molecular FormulaC46H36IrN4S-2
Molecular Weight869.11 g/mol
Exact Mass869.23
IUPAC Name4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
SMILESCc1c[c-]c(-c2nc3c(C(C)(C)C)nccc3n2-c2ccccc2)c2sc3cc(-c4ccccc4)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H28N3S.C11H8N.Ir/c1-22-15-17-27(32-30(22)26-18-16-24(21-29(26)39-32)23-11-7-5-8-12-23)34-37-31-28(19-20-36-33(31)35(2,3)4)38(34)25-13-9-6-10-14-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-21H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyNDVOGUGUSIHQNX-UHFFFAOYSA-N
XLogP12.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 512.07
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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Related Compounds

iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine
CID 164827228
4-tert-butyl-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164825843
iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine
CID 164826548
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018
3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659956
6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine
CID 164826092
iridium;6-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164825769
2,5-dimethyl-8-(3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156669213
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826330
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine (CID 164826561) is 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is Cc1c[c-]c(-c2nc3c(C(C)(C)C)nccc3n2-c2ccccc2)c2sc3cc(-c4ccccc4)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?
The InChIKey is NDVOGUGUSIHQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N3S.C11H8N.Ir/c1-22-15-17-27(32-30(22)26-18-16-24(21-29(26)39-32)23-11-7-5-8-12-23)34-37-31-28(19-20-36-33(31)35(2,3)4)38(34)25-13-9-6-10-14-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-21H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine?
4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine has a molecular weight of 869.11 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164826561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).