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

C30H32IrNO3- — CID 170678696

IUPAC15-(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
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)cc1.[Ir]
InChIInChI=1S/C25H24NO.C5H8O2.Ir/c1-25(2,3)19-10-8-16(9-11-19)23-24-20(12-13-26-23)21-14-17-6-4-5-7-18(17)15-22(21)27-24;1-4(6)3-5(2)7;/h8,10-15H,4-7H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOPQUSQYSJAXPAQ-LWFKIUJUSA-N
MW646.81 g/mol
LogP7.66
Rot. Bonds2

About 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

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 (PubChem CID 170678696) has the molecular formula C30H32IrNO3- and a molecular weight of 646.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID170678696
Molecular FormulaC30H32IrNO3-
Molecular Weight646.81 g/mol
Exact Mass647.20
IUPAC Name15-(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
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)cc1.[Ir]
InChIInChI=1S/C25H24NO.C5H8O2.Ir/c1-25(2,3)19-10-8-16(9-11-19)23-24-20(12-13-26-23)21-14-17-6-4-5-7-18(17)15-22(21)27-24;1-4(6)3-5(2)7;/h8,10-15H,4-7H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOPQUSQYSJAXPAQ-LWFKIUJUSA-N
XLogP7.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 57.66
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'}

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Related Compounds

(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
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
(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
(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
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
2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 158853823
(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
[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
(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
[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
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)CCCC4)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is OPQUSQYSJAXPAQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H24NO.C5H8O2.Ir/c1-25(2,3)19-10-8-16(9-11-19)23-24-20(12-13-26-23)21-14-17-6-4-5-7-18(17)15-22(21)27-24;1-4(6)3-5(2)7;/h8,10-15H,4-7H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 646.81 g/mol, XLogP of 7.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).