(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

C37H40IrNO3- — CID 170679254

IUPAC(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
SMILESCC(=O)/C=C(/C)O.CC(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)C(C)(C)CCC4(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H32NO.C5H8O2.Ir/c1-19(2)20-11-12-23(22-10-8-7-9-21(20)22)29-30-24(13-16-33-29)25-17-26-27(18-28(25)34-30)32(5,6)15-14-31(26,3)4;1-4(6)3-5(2)7;/h7-11,13,16-19H,14-15H2,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWRPOHDORNKSFCP-LWFKIUJUSA-N
MW738.95 g/mol
LogP10.11
Rot. Bonds3

About (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

(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 (PubChem CID 170679254) has the molecular formula C37H40IrNO3- and a molecular weight of 738.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170679254
Molecular FormulaC37H40IrNO3-
Molecular Weight738.95 g/mol
Exact Mass739.26
IUPAC Name(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
SMILESCC(=O)/C=C(/C)O.CC(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)C(C)(C)CCC4(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C32H32NO.C5H8O2.Ir/c1-19(2)20-11-12-23(22-10-8-7-9-21(20)22)29-30-24(13-16-33-29)25-17-26-27(18-28(25)34-30)32(5,6)15-14-31(26,3)4;1-4(6)3-5(2)7;/h7-11,13,16-19H,14-15H2,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWRPOHDORNKSFCP-LWFKIUJUSA-N
XLogP10.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 510.11
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 (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 with MolForge

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Related Compounds

(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;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
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
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
CID 166018588
(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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678917
CID 164814725
CID 164814725
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-16,16,19,19-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20)-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678556
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170678269
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)/C=C(/C)O.CC(C)c1c[c-]c(-c2nccc3c2oc2cc4c(cc23)C(C)(C)CCC4(C)C)c2ccccc12.[Ir].
What is the InChIKey of (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?
The InChIKey is WRPOHDORNKSFCP-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H32NO.C5H8O2.Ir/c1-19(2)20-11-12-23(22-10-8-7-9-21(20)22)29-30-24(13-16-33-29)25-17-26-27(18-28(25)34-30)32(5,6)15-14-31(26,3)4;1-4(6)3-5(2)7;/h7-11,13,16-19H,14-15H2,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (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?
(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 has a molecular weight of 738.95 g/mol, XLogP of 10.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170679254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).