2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H28IrNO2S3- — CID 59661656

IUPAC2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)cc(Sc2ccccc2)c1-c1cc(Sc2ccccc2)ccn1
InChIInChI=1S/C29H20NS3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGXRAZYQGQYVQIP-LWFKIUJUSA-N
MW771.02 g/mol
LogP10.04
Rot. Bonds8

About 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59661656) has the molecular formula C34H28IrNO2S3- and a molecular weight of 771.02 g/mol. Its IUPAC name is 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59661656
Molecular FormulaC34H28IrNO2S3-
Molecular Weight771.02 g/mol
Exact Mass771.09
IUPAC Name2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)cc(Sc2ccccc2)c1-c1cc(Sc2ccccc2)ccn1
InChIInChI=1S/C29H20NS3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGXRAZYQGQYVQIP-LWFKIUJUSA-N
XLogP10.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253829
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20767354
2-(3H-1-benzothiophen-3-id-2-yl)-4-prop-2-enylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57653812
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57789588
2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872792
2-[2,4-bis(naphthalen-1-ylsulfanyl)benzene-6-id-1-yl]-4-naphthalen-1-ylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872869
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872904
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872920
2-(2,4-dimethylbenzene-6-id-1-yl)-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872955
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873015

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59661656) is 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Sc2ccccc2)cc(Sc2ccccc2)c1-c1cc(Sc2ccccc2)ccn1.
What is the InChIKey of 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is GXRAZYQGQYVQIP-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H20NS3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 771.02 g/mol, XLogP of 10.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-phenylsulfanylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59661656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).