(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

C28H28IrNO4- — CID 170678986

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCC(=O)/C=C(/C)O.COc1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)c(C)c1.[Ir]
InChIInChI=1S/C23H20NO2.C5H8O2.Ir/c1-14-11-17(25-2)7-8-18(14)22-23-19(9-10-24-22)20-12-15-5-3-4-6-16(15)13-21(20)26-23;1-4(6)3-5(2)7;/h7,9-13H,3-6H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUKTBNOFSSLCRFS-LWFKIUJUSA-N
MW634.75 g/mol
LogP6.68
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (PubChem CID 170678986) has the molecular formula C28H28IrNO4- and a molecular weight of 634.75 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
PubChem CID170678986
Molecular FormulaC28H28IrNO4-
Molecular Weight634.75 g/mol
Exact Mass635.17
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCC(=O)/C=C(/C)O.COc1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)c(C)c1.[Ir]
InChIInChI=1S/C23H20NO2.C5H8O2.Ir/c1-14-11-17(25-2)7-8-18(14)22-23-19(9-10-24-22)20-12-15-5-3-4-6-16(15)13-21(20)26-23;1-4(6)3-5(2)7;/h7,9-13H,3-6H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUKTBNOFSSLCRFS-LWFKIUJUSA-N
XLogP6.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 56.68
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'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(4-tert-butylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678696
(Z)-4-hydroxypent-3-en-2-one;iridium;9-methyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679201
15-(3,4-dimethylbenzene-6-id-1-yl)-9-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170679098
4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170679024
15-(3-methylphenyl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679013
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 59661644
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide
CID 170518791
(Z)-4-hydroxypent-3-en-2-one;1-[2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum
CID 58401626
(Z)-4-hydroxypent-3-en-2-one;iridium;5-(4-nitrobenzene-6-id-1-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
CID 170678564
(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,5,5-tetramethyl-13-phenyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 170678710
(Z)-4-hydroxypent-3-en-2-one;[5-methoxy-2-(4-phenylsulfanyl-2-pyridinyl)benzene-3-id-1-yl]methanol;platinum
CID 58401559
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (CID 170678986) is (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is CC(=O)/C=C(/C)O.COc1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)c(C)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The InChIKey is UKTBNOFSSLCRFS-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H20NO2.C5H8O2.Ir/c1-14-11-17(25-2)7-8-18(14)22-23-19(9-10-24-22)20-12-15-5-3-4-6-16(15)13-21(20)26-23;1-4(6)3-5(2)7;/h7,9-13H,3-6H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene has a molecular weight of 634.75 g/mol, XLogP of 6.68, 3 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;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is sourced from PubChem (CID 170678986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).