(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

C43H52IrNO2S- — CID 170679308

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]c6ccccc6cc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C30H28NS.C13H24O2.Ir/c1-18-16-23-25(30(4,5)14-13-29(23,2)3)28-24(18)22-12-15-31-26(27(22)32-28)21-11-10-19-8-6-7-9-20(19)17-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,15-16H,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQMRDOGJQHRNJRI-DZTQYQPZSA-N
MW839.18 g/mol
LogP12.59
Rot. Bonds8

About (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

(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 (PubChem CID 170679308) has the molecular formula C43H52IrNO2S- and a molecular weight of 839.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170679308
Molecular FormulaC43H52IrNO2S-
Molecular Weight839.18 g/mol
Exact Mass839.34
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]c6ccccc6cc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C30H28NS.C13H24O2.Ir/c1-18-16-23-25(30(4,5)14-13-29(23,2)3)28-24(18)22-12-15-31-26(27(22)32-28)21-11-10-19-8-6-7-9-20(19)17-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,15-16H,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQMRDOGJQHRNJRI-DZTQYQPZSA-N
XLogP12.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 512.59
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)-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 with MolForge

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Related Compounds

[(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
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
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
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;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
CID 176881036
CID 176881036
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(c3sc4c(-c5[c-]c6ccccc6cc5)nccc4c13)C(C)(C)CCC2(C)C.[Ir].
What is the InChIKey of (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?
The InChIKey is QMRDOGJQHRNJRI-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28NS.C13H24O2.Ir/c1-18-16-23-25(30(4,5)14-13-29(23,2)3)28-24(18)22-12-15-31-26(27(22)32-28)21-11-10-19-8-6-7-9-20(19)17-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,15-16H,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (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?
(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 has a molecular weight of 839.18 g/mol, XLogP of 12.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).