(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)

C109H82IrN4O2-2 — CID 58793001

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1
InChIInChI=1S/2C52H37N2.C5H8O2.Ir/c2*1-3-18-50-45(15-1)46-16-2-4-19-51(46)54(50)42-24-20-35(21-25-42)39-22-26-43-44-27-23-40(34-48(44)52(47(43)33-39)28-6-7-29-52)37-12-9-11-36(31-37)38-13-10-14-41(32-38)49-17-5-8-30-53-49;1-4(6)3-5(2)7;/h2*1-5,8-13,15-27,30-34H,6-7,28-29H2;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyCNENRYUPDKUXBC-DVACKJPTSA-N
MW1672.10 g/mol
LogP28.01
Rot. Bonds11

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole) (PubChem CID 58793001) has the molecular formula C109H82IrN4O2-2 and a molecular weight of 1672.10 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)
PubChem CID58793001
Molecular FormulaC109H82IrN4O2-2
Molecular Weight1672.10 g/mol
Exact Mass1671.61
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1
InChIInChI=1S/2C52H37N2.C5H8O2.Ir/c2*1-3-18-50-45(15-1)46-16-2-4-19-51(46)54(50)42-24-20-35(21-25-42)39-22-26-43-44-27-23-40(34-48(44)52(47(43)33-39)28-6-7-29-52)37-12-9-11-36(31-37)38-13-10-14-41(32-38)49-17-5-8-30-53-49;1-4(6)3-5(2)7;/h2*1-5,8-13,15-27,30-34H,6-7,28-29H2;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyCNENRYUPDKUXBC-DVACKJPTSA-N
XLogP28.01
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001672.10
LogP ≤ 528.01
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(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
3-(9,9-Dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
CID 86070330
3-Fluoro-6-[3-[9-(3-fluoro-9,9-dimethylindeno[2,1-b]pyridin-6-yl)carbazol-3-yl]carbazol-9-yl]-9,9-dimethylindeno[2,1-b]pyridine
CID 117726979
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;4-hydroxypent-3-en-2-one;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide
CID 158677522
9,12-Bis(9,9-dimethylfluoren-2-yl)benzo[k]fluoranthene;7,12-bis[9-methyl-9-(trifluoromethyl)fluoren-2-yl]benzo[k]fluoranthene;9-[12-(9,9-dimethylfluoren-2-yl)benzo[k]fluoranthen-7-yl]carbazole;2-[12-(9,9-dimethylfluoren-2-yl)benzo[k]fluoranthen-7-yl]pyridine;7,8,12-tris(9,9-dimethylfluoren-2-yl)benzo[k]fluoranthene;7,9,12-tris(9,9-dimethylfluoren-2-yl)benzo[k]fluoranthene
CID 159036362
CID 159059281
CID 159059281
7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 160378747
2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-phenyl-4,6-bis(trifluoromethyl)pyridine);2-(2'-phenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;2-spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-ylpyridine;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine;2-N',2-N',7-N',7-N'-tetraphenyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 161397552
bis(3,6-ditert-butyl-9-[4-(2-phenylquinolin-4-yl)phenyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253751
bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253775
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
CID 139253781
bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253782

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole) (CID 58793001) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole) is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)?
The InChIKey is CNENRYUPDKUXBC-DVACKJPTSA-N. The full InChI is InChI=1S/2C52H37N2.C5H8O2.Ir/c2*1-3-18-50-45(15-1)46-16-2-4-19-51(46)54(50)42-24-20-35(21-25-42)39-22-26-43-44-27-23-40(34-48(44)52(47(43)33-39)28-6-7-29-52)37-12-9-11-36(31-37)38-13-10-14-41(32-38)49-17-5-8-30-53-49;1-4(6)3-5(2)7;/h2*1-5,8-13,15-27,30-34H,6-7,28-29H2;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole) has a molecular weight of 1672.10 g/mol, XLogP of 28.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole) is sourced from PubChem (CID 58793001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).