iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine

C35H29IrN3-2 — CID 140591565

IUPACiridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[H]/N=C(/N=C\C(=C)CC)c1[c-]ccc(-c2ccccc2)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C18H17N2.C17H12N.Ir/c1-3-14(2)13-20-18(19)17-11-7-10-16(12-17)15-8-5-4-6-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-10,12-13,19H,2-3H2,1H3;1-9,11-13H;/q2*-1;/b19-18+,20-13-;;
InChIKeyDSIOYJKAHXAQLH-MPVUREIWSA-N
MW683.86 g/mol
LogP8.73
Rot. Bonds6

About iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine

iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 140591565) has the molecular formula C35H29IrN3-2 and a molecular weight of 683.86 g/mol. Its IUPAC name is iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID140591565
Molecular FormulaC35H29IrN3-2
Molecular Weight683.86 g/mol
Exact Mass684.20
IUPAC Nameiridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[H]/N=C(/N=C\C(=C)CC)c1[c-]ccc(-c2ccccc2)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C18H17N2.C17H12N.Ir/c1-3-14(2)13-20-18(19)17-11-7-10-16(12-17)15-8-5-4-6-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-10,12-13,19H,2-3H2,1H3;1-9,11-13H;/q2*-1;/b19-18+,20-13-;;
InChIKeyDSIOYJKAHXAQLH-MPVUREIWSA-N
XLogP8.73
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
CID 59800942
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
iridium;2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine
CID 58401094
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
CID 140756444
CID 140756444
2-[3-[2,6-dimethyl-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2,6-dimethyl-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium);2-[3-[3-[3-(6-phenylhexyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 157424929
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140720975

Frequently Asked Questions

What is the IUPAC name of iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 140591565) is iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine is [H]/N=C(/N=C\C(=C)CC)c1[c-]ccc(-c2ccccc2)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is DSIOYJKAHXAQLH-MPVUREIWSA-N. The full InChI is InChI=1S/C18H17N2.C17H12N.Ir/c1-3-14(2)13-20-18(19)17-11-7-10-16(12-17)15-8-5-4-6-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-10,12-13,19H,2-3H2,1H3;1-9,11-13H;/q2*-1;/b19-18+,20-13-;;.
What are the key properties of iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine?
iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 683.86 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;N-(2-methylidenebutylidene)-3-phenylbenzene-6-ide-1-carboximidamide;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 140591565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).