(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide

C39H41IrN5O2-2 — CID 153419163

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.CC12CCC(c3c1n[n-]c3-c1nc(C(C[N-]Cc3ccccn3)c3ccccc3)cc3ccccc13)C2(C)C.[Ir]
InChIInChI=1S/C34H33N5.C5H8O2.Ir/c1-33(2)27-16-17-34(33,3)32-29(27)31(38-39-32)30-25-15-8-7-13-23(25)19-28(37-30)26(22-11-5-4-6-12-22)21-35-20-24-14-9-10-18-36-24;1-4(6)3-5(2)7;/h4-15,18-19,26-27H,16-17,20-21H2,1-3H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyRWMKVTKBAQUFIA-LWFKIUJUSA-N
MW804.01 g/mol
LogP8.56
Rot. Bonds8

About (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide (PubChem CID 153419163) has the molecular formula C39H41IrN5O2-2 and a molecular weight of 804.01 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide
PubChem CID153419163
Molecular FormulaC39H41IrN5O2-2
Molecular Weight804.01 g/mol
Exact Mass804.29
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.CC12CCC(c3c1n[n-]c3-c1nc(C(C[N-]Cc3ccccn3)c3ccccc3)cc3ccccc13)C2(C)C.[Ir]
InChIInChI=1S/C34H33N5.C5H8O2.Ir/c1-33(2)27-16-17-34(33,3)32-29(27)31(38-39-32)30-25-15-8-7-13-23(25)19-28(37-30)26(22-11-5-4-6-12-22)21-35-20-24-14-9-10-18-36-24;1-4(6)3-5(2)7;/h4-15,18-19,26-27H,16-17,20-21H2,1-3H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyRWMKVTKBAQUFIA-LWFKIUJUSA-N
XLogP8.56
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.01
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide with MolForge

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Related Compounds

CID 158300815
CID 158300815
CID 158890264
CID 158890264
CID 159328419
CID 159328419
CID 159539735
CID 159539735
2-[2,7-Ditert-butyl-9-(6-phenyl-2-pyridinyl)fluoren-9-yl]-6-phenylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(dimethyl(phenyl)phosphanium);4-hydroxypent-3-en-2-one;tris(iridium);3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);2-phenyl-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;bis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 159592171
2-(3,5-Dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(dimethyl(phenyl)phosphanium);4-hydroxypent-3-en-2-one;tris(iridium);3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);2-phenyl-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160202409
5-(2-Adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160254150
CID 160255027
CID 160255027
2-[2,7-Ditert-butyl-9-(6-phenyl-2-pyridinyl)fluoren-9-yl]-6-phenylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;bis(dimethyl(phenyl)phosphanium);4-hydroxypent-3-en-2-one;tris(iridium);3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);2-phenyl-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;bis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160836735
4-Hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 161211397
CID 162086479
CID 162086479
CID 163659891
CID 163659891

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide (CID 153419163) is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide is CC(=O)/C=C(/C)O.CC12CCC(c3c1n[n-]c3-c1nc(C(C[N-]Cc3ccccn3)c3ccccc3)cc3ccccc13)C2(C)C.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide?
The InChIKey is RWMKVTKBAQUFIA-LWFKIUJUSA-N. The full InChI is InChI=1S/C34H33N5.C5H8O2.Ir/c1-33(2)27-16-17-34(33,3)32-29(27)31(38-39-32)30-25-15-8-7-13-23(25)19-28(37-30)26(22-11-5-4-6-12-22)21-35-20-24-14-9-10-18-36-24;1-4(6)3-5(2)7;/h4-15,18-19,26-27H,16-17,20-21H2,1-3H3;3,6H,1-2H3;/q-2;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide?
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide has a molecular weight of 804.01 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-phenyl-2-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]ethyl]-(pyridin-2-ylmethyl)azanide is sourced from PubChem (CID 153419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).