[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C40H52IrN2OS-2 — CID 170678964

IUPAC[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCCC(CC)C(=O)/C=C(\[N-]C)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]cccc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C26H26NS.C14H27NO.Ir/c1-16-15-19-21(26(4,5)13-12-25(19,2)3)24-20(16)18-11-14-27-22(23(18)28-24)17-9-7-6-8-10-17;1-6-11(7-2)13(15-5)10-14(16)12(8-3)9-4;/h6-9,11,14-15H,12-13H2,1-5H3;10-12H,6-9H2,1-5H3,(H,15,16);/q-1;;/p-1
InChIKeyLOKNUFIQICITJV-UHFFFAOYSA-M
MW801.15 g/mol
LogP11.89
Rot. Bonds9

About [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 170678964) has the molecular formula C40H52IrN2OS-2 and a molecular weight of 801.15 g/mol. Its IUPAC name is [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID170678964
Molecular FormulaC40H52IrN2OS-2
Molecular Weight801.15 g/mol
Exact Mass801.34
IUPAC Name[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCCC(CC)C(=O)/C=C(\[N-]C)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]cccc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C26H26NS.C14H27NO.Ir/c1-16-15-19-21(26(4,5)13-12-25(19,2)3)24-20(16)18-11-14-27-22(23(18)28-24)17-9-7-6-8-10-17;1-6-11(7-2)13(15-5)10-14(16)12(8-3)9-4;/h6-9,11,14-15H,12-13H2,1-5H3;10-12H,6-9H2,1-5H3,(H,15,16);/q-1;;/p-1
InChIKeyLOKNUFIQICITJV-UHFFFAOYSA-M
XLogP11.89
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.15
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene with MolForge

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Related Compounds

13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium
CID 176784802
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170679265
1-[15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,7,9,11(16),12,14-hexaen-8-yl]-2,2-dimethylpropane-1,1-diol;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170679130
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170678646
(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,5,5-tetramethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679127
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354371
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
(Z)-4-hydroxypent-3-en-2-one;iridium;2,4,7,9-tetramethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170679167
14-(4-deuterio-1H-naphthalen-1-id-2-yl)-3,3,5,5-tetramethyl-16-thia-11,13-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812448

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The IUPAC name of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 170678964) is [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.
What is the SMILES notation for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The canonical SMILES for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is CCC(CC)C(=O)/C=C(\[N-]C)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]cccc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir].
What is the InChIKey of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is LOKNUFIQICITJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26NS.C14H27NO.Ir/c1-16-15-19-21(26(4,5)13-12-25(19,2)3)24-20(16)18-11-14-27-22(23(18)28-24)17-9-7-6-8-10-17;1-6-11(7-2)13(15-5)10-14(16)12(8-3)9-4;/h6-9,11,14-15H,12-13H2,1-5H3;10-12H,6-9H2,1-5H3,(H,15,16);/q-1;;/p-1.
What are the key properties of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 801.15 g/mol, XLogP of 11.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium;3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 170678964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).