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

C47H52IrNO2S- — CID 162503693

IUPAC14-(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
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)CCC4c2ccccc2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H28NS.C13H24O2.Ir/c1-34(2,3)29-20-24(19-23-11-7-8-12-25(23)29)31-33-28(17-18-35-31)27-16-14-22-13-15-26(30(22)32(27)36-33)21-9-5-4-6-10-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14,16-18,20,26H,13,15H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAKNFXRMRNRFPGE-DZTQYQPZSA-N
MW887.22 g/mol
LogP13.31
Rot. Bonds9

About 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

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 (PubChem CID 162503693) has the molecular formula C47H52IrNO2S- and a molecular weight of 887.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID162503693
Molecular FormulaC47H52IrNO2S-
Molecular Weight887.22 g/mol
Exact Mass887.34
IUPAC Name14-(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
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)CCC4c2ccccc2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H28NS.C13H24O2.Ir/c1-34(2,3)29-20-24(19-23-11-7-8-12-25(23)29)31-33-28(17-18-35-31)27-16-14-22-13-15-26(30(22)32(27)36-33)21-9-5-4-6-10-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14,16-18,20,26H,13,15H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAKNFXRMRNRFPGE-DZTQYQPZSA-N
XLogP13.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.22
LogP ≤ 513.31
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 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 with MolForge

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Related Compounds

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
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
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
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
18-tert-butyl-5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-thia-6,17-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-1(19),2(10),4(9),5,7,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176749041
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
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)-8-fluoro-7-[2,4,6-tri(propan-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736768
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703021
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703090
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)CCC4c2ccccc2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is AKNFXRMRNRFPGE-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H28NS.C13H24O2.Ir/c1-34(2,3)29-20-24(19-23-11-7-8-12-25(23)29)31-33-28(17-18-35-31)27-16-14-22-13-15-26(30(22)32(27)36-33)21-9-5-4-6-10-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14,16-18,20,26H,13,15H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 887.22 g/mol, XLogP of 13.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162503693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).