(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol

C41H43IrN5O2-2 — CID 135975714

IUPAC(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol
SMILESCCC1=C(C)C(C)=N/C1=C\c1[n-]c(/C=C2\[N-]C(=O)C(C)=C2CC)c(CC)c1CC.Oc1ccccc1-c1cccc(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C25H32N3O.C16H12N2O.Ir/c1-8-17-14(5)16(7)26-21(17)12-23-19(10-3)20(11-4)24(27-23)13-22-18(9-2)15(6)25(29)28-22;19-16-10-2-1-6-12(16)13-8-5-9-15(18-13)14-7-3-4-11-17-14;/h12-13H,8-11H2,1-7H3,(H-,26,27,28,29);1-11,19H;/q-1;;/p-1
InChIKeyGLPCNFRZYKDZGJ-UHFFFAOYSA-M
MW830.04 g/mol
LogP9.81
Rot. Bonds8

About (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol

(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol (PubChem CID 135975714) has the molecular formula C41H43IrN5O2-2 and a molecular weight of 830.04 g/mol. Its IUPAC name is (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol.

Molecular Properties

Compound Name(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol
PubChem CID135975714
Molecular FormulaC41H43IrN5O2-2
Molecular Weight830.04 g/mol
Exact Mass830.31
IUPAC Name(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol
SMILESCCC1=C(C)C(C)=N/C1=C\c1[n-]c(/C=C2\[N-]C(=O)C(C)=C2CC)c(CC)c1CC.Oc1ccccc1-c1cccc(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C25H32N3O.C16H12N2O.Ir/c1-8-17-14(5)16(7)26-21(17)12-23-19(10-3)20(11-4)24(27-23)13-22-18(9-2)15(6)25(29)28-22;19-16-10-2-1-6-12(16)13-8-5-9-15(18-13)14-7-3-4-11-17-14;/h12-13H,8-11H2,1-7H3,(H-,26,27,28,29);1-11,19H;/q-1;;/p-1
InChIKeyGLPCNFRZYKDZGJ-UHFFFAOYSA-M
XLogP9.81
TPSA103.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol with MolForge

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Related Compounds

Bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylphenol;tris(2-phenylpyridine);platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 159017779
Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
CID 139049074
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926
Iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
CID 58203020
5,6-Dihydro-1,10-phenanthroline;iridium;phenol;2-(3-phenylbenzene-2-id-1-yl)pyridine
CID 58616243
5-[5-(1-Hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol
CID 59307621
Copper;2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;carbanide
CID 59551633
Iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol
CID 59702653
Chloroplatinum;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 135975676
2,6-Di(phenyl)pyridine;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 135975711
2-[6-[6-(2-Hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;2-phenylpyridine
CID 135975717

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol?
The IUPAC name of (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol (CID 135975714) is (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol.
What is the SMILES notation for (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol?
The canonical SMILES for (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol is CCC1=C(C)C(C)=N/C1=C\c1[n-]c(/C=C2\[N-]C(=O)C(C)=C2CC)c(CC)c1CC.Oc1ccccc1-c1cccc(-c2ccccn2)n1.[Ir].
What is the InChIKey of (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol?
The InChIKey is GLPCNFRZYKDZGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N3O.C16H12N2O.Ir/c1-8-17-14(5)16(7)26-21(17)12-23-19(10-3)20(11-4)24(27-23)13-22-18(9-2)15(6)25(29)28-22;19-16-10-2-1-6-12(16)13-8-5-9-15(18-13)14-7-3-4-11-17-14;/h12-13H,8-11H2,1-7H3,(H-,26,27,28,29);1-11,19H;/q-1;;/p-1.
What are the key properties of (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol?
(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol has a molecular weight of 830.04 g/mol, XLogP of 9.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol is sourced from PubChem (CID 135975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).