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

C42H48IrNO2S- — CID 171581649

IUPAC12-(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
SMILESCC(C)(C)c1cc(-c2nccc3sc4c(c23)CCc2ccccc2-4)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H24NS.C13H24O2.Ir/c1-29(2,3)24-17-20(16-19-9-5-6-10-21(19)24)27-26-23-13-12-18-8-4-7-11-22(18)28(23)31-25(26)14-15-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,14-15,17H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJHEHKRHQCPYSLF-DZTQYQPZSA-N
MW823.13 g/mol
LogP11.85
Rot. Bonds8

About 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

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 (PubChem CID 171581649) has the molecular formula C42H48IrNO2S- and a molecular weight of 823.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID171581649
Molecular FormulaC42H48IrNO2S-
Molecular Weight823.13 g/mol
Exact Mass823.30
IUPAC Name12-(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
SMILESCC(C)(C)c1cc(-c2nccc3sc4c(c23)CCc2ccccc2-4)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H24NS.C13H24O2.Ir/c1-29(2,3)24-17-20(16-19-9-5-6-10-21(19)24)27-26-23-13-12-18-8-4-7-11-22(18)28(23)31-25(26)14-15-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,14-15,17H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJHEHKRHQCPYSLF-DZTQYQPZSA-N
XLogP11.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.13
LogP ≤ 511.85
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 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 with MolForge

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Related Compounds

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-14-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 171581248
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581592
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[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 171581433
14-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-16-thia-13-azatetracyclo[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 162503693
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-8,9-dihydrocyclopenta[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812395
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164939630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nccc3sc4c(c23)CCc2ccccc2-4)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is JHEHKRHQCPYSLF-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H24NS.C13H24O2.Ir/c1-29(2,3)24-17-20(16-19-9-5-6-10-21(19)24)27-26-23-13-12-18-8-4-7-11-22(18)28(23)31-25(26)14-15-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,14-15,17H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 823.13 g/mol, XLogP of 11.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171581649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).