15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C45H55IrN2O2S- — CID 171581641

IUPAC15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)Cc1ccc2c(c1)CCc1c-2sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H31N2S.C13H24O2.Ir/c1-19(2)14-20-10-12-25-22(15-20)11-13-26-29-31(35-30(25)26)28(33-18-34-29)23-16-21-8-6-7-9-24(21)27(17-23)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12,15,17-19H,11,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXBTVJMOOIYRYTH-DZTQYQPZSA-N
MW880.23 g/mol
LogP12.44
Rot. Bonds10

About 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171581641) has the molecular formula C45H55IrN2O2S- and a molecular weight of 880.23 g/mol. Its IUPAC name is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171581641
Molecular FormulaC45H55IrN2O2S-
Molecular Weight880.23 g/mol
Exact Mass880.36
IUPAC Name15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)Cc1ccc2c(c1)CCc1c-2sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H31N2S.C13H24O2.Ir/c1-19(2)14-20-10-12-25-22(15-20)11-13-26-29-31(35-30(25)26)28(33-18-34-29)23-16-21-8-6-7-9-24(21)27(17-23)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12,15,17-19H,11,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXBTVJMOOIYRYTH-DZTQYQPZSA-N
XLogP12.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.23
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581390
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581649
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
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
17-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,7,7-tetramethyl-3,19-dithia-14,16-diazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),10,13(18),14,16-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177270789
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168815831
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581404
7-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-3-(2-methylpropyl)thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741431

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171581641) is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)Cc1ccc2c(c1)CCc1c-2sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is XBTVJMOOIYRYTH-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H31N2S.C13H24O2.Ir/c1-19(2)14-20-10-12-25-22(15-20)11-13-26-29-31(35-30(25)26)28(33-18-34-29)23-16-21-8-6-7-9-24(21)27(17-23)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12,15,17-19H,11,13-14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 880.23 g/mol, XLogP of 12.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171581641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).