7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H26IrN3O2- — CID 59459719

IUPAC7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1
InChIInChI=1S/C29H18N3.C5H8O2.Ir/c1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-4(6)3-5(2)7;/h1-16,18-19H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMOFYFFGAOOEAHD-LWFKIUJUSA-N
MW700.82 g/mol
LogP8.11
Rot. Bonds3

About 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59459719) has the molecular formula C34H26IrN3O2- and a molecular weight of 700.82 g/mol. Its IUPAC name is 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59459719
Molecular FormulaC34H26IrN3O2-
Molecular Weight700.82 g/mol
Exact Mass701.17
IUPAC Name7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1
InChIInChI=1S/C29H18N3.C5H8O2.Ir/c1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-4(6)3-5(2)7;/h1-16,18-19H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMOFYFFGAOOEAHD-LWFKIUJUSA-N
XLogP8.11
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-[2-(hydroxymethyl)-4-pyrido[3,2-b]indol-5-ylbenzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401452
CID 164815407
CID 164815407
bis(7-(3,5-diphenylphenyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide);platinum(2+)
CID 59459810
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
7-(3,6-dimethylcarbazol-9-yl)-5-[2,6-di(propan-2-yl)phenyl]-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5,7-diphenyl-9H-pyrido[3,2-b]indol-9-ide;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-naphthalen-1-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;pyridine-2-carboxylic acid;N,N,5-triphenyl-9H-pyrido[3,2-b]indol-9-id-7-amine
CID 158615516
23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
CID 140956768
23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 140956310
CID 157159390
CID 157159390
9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253847
9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253848
4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
CID 161348863
CID 164814758
CID 164814758

Frequently Asked Questions

What is the IUPAC name of 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59459719) is 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.
What is the InChIKey of 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MOFYFFGAOOEAHD-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H18N3.C5H8O2.Ir/c1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-4(6)3-5(2)7;/h1-16,18-19H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 700.82 g/mol, XLogP of 8.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).