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

C33H38IrNO3- — CID 170679098

IUPAC15-(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
SMILESCC(=O)/C=C(/C)O.Cc1c[c-]c(-c2nccc3c2oc2cc4c(c(CC(C)(C)C)c23)CCCC4)cc1C.[Ir]
InChIInChI=1S/C28H30NO.C5H8O2.Ir/c1-17-10-11-20(14-18(17)2)26-27-22(12-13-29-26)25-23(16-28(3,4)5)21-9-7-6-8-19(21)15-24(25)30-27;1-4(6)3-5(2)7;/h10,12-15H,6-9,16H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYRCZGIFZUYTDOC-LWFKIUJUSA-N
MW688.89 g/mol
LogP8.57
Rot. Bonds3

About 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

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 (PubChem CID 170679098) has the molecular formula C33H38IrNO3- and a molecular weight of 688.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID170679098
Molecular FormulaC33H38IrNO3-
Molecular Weight688.89 g/mol
Exact Mass689.25
IUPAC Name15-(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
SMILESCC(=O)/C=C(/C)O.Cc1c[c-]c(-c2nccc3c2oc2cc4c(c(CC(C)(C)C)c23)CCCC4)cc1C.[Ir]
InChIInChI=1S/C28H30NO.C5H8O2.Ir/c1-17-10-11-20(14-18(17)2)26-27-22(12-13-29-26)25-23(16-28(3,4)5)21-9-7-6-8-19(21)15-24(25)30-27;1-4(6)3-5(2)7;/h10,12-15H,6-9,16H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYRCZGIFZUYTDOC-LWFKIUJUSA-N
XLogP8.57
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 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 with MolForge

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Related Compounds

(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-(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;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
(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;iridium;5,5,6,6-tetramethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679206
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
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018448
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347
(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,7,7-tetramethyl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170679254
(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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.Cc1c[c-]c(-c2nccc3c2oc2cc4c(c(CC(C)(C)C)c23)CCCC4)cc1C.[Ir].
What is the InChIKey of 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?
The InChIKey is YRCZGIFZUYTDOC-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H30NO.C5H8O2.Ir/c1-17-10-11-20(14-18(17)2)26-27-22(12-13-29-26)25-23(16-28(3,4)5)21-9-7-6-8-19(21)15-24(25)30-27;1-4(6)3-5(2)7;/h10,12-15H,6-9,16H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 688.89 g/mol, XLogP of 8.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).