iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline

C29H24IrN2O2S-2 — CID 58401898

IUPACiridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline
SMILESCOc1c[c-]c(-c2cc(CS)ccn2)c(CO)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H14NO2S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-17-12-2-3-13(11(7-12)8-16)14-6-10(9-18)4-5-15-14;/h1-7,9-11H;2,4-7,16,18H,8-9H2,1H3;/q2*-1;
InChIKeyVFCGIDFHLIJCDQ-UHFFFAOYSA-N
MW656.81 g/mol
LogP6.18
Rot. Bonds5

About iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline

iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline (PubChem CID 58401898) has the molecular formula C29H24IrN2O2S-2 and a molecular weight of 656.81 g/mol. Its IUPAC name is iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline
PubChem CID58401898
Molecular FormulaC29H24IrN2O2S-2
Molecular Weight656.81 g/mol
Exact Mass657.12
IUPAC Nameiridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline
SMILESCOc1c[c-]c(-c2cc(CS)ccn2)c(CO)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H14NO2S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-17-12-2-3-13(11(7-12)8-16)14-6-10(9-18)4-5-15-14;/h1-7,9-11H;2,4-7,16,18H,8-9H2,1H3;/q2*-1;
InChIKeyVFCGIDFHLIJCDQ-UHFFFAOYSA-N
XLogP6.18
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(naphthalen-1-ylsulfanyl)benzene-6-id-1-yl]-4-naphthalen-1-ylsulfanylpyridine;2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;2-(2,4-dimethoxybenzene-6-id-1-yl)-4-propan-2-ylsulfanylpyridine;bis(4-hydroxypent-3-en-2-one);[5-methoxy-2-(4-propan-2-ylsulfanyl-2-pyridinyl)benzene-3-id-1-yl]methanol;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline;platinum;bis(platinum(2+))
CID 159112688
[2-[2-(hydroxymethyl)-4-methoxybenzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum
CID 58401881
iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
CID 58401447
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxypent-3-en-2-one;[5-methoxy-2-(4-phenylsulfanyl-2-pyridinyl)benzene-3-id-1-yl]methanol;platinum
CID 58401559
1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
CID 175029706
CID 59865379
CID 59865379
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194

Frequently Asked Questions

What is the IUPAC name of iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline?
The IUPAC name of iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline (CID 58401898) is iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline.
What is the SMILES notation for iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline?
The canonical SMILES for iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline is COc1c[c-]c(-c2cc(CS)ccn2)c(CO)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline?
The InChIKey is VFCGIDFHLIJCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C14H14NO2S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-17-12-2-3-13(11(7-12)8-16)14-6-10(9-18)4-5-15-14;/h1-7,9-11H;2,4-7,16,18H,8-9H2,1H3;/q2*-1;.
What are the key properties of iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline?
iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline has a molecular weight of 656.81 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;[5-methoxy-2-[4-(sulfanylmethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;1-phenylisoquinoline is sourced from PubChem (CID 58401898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).