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

C47H61IrN2O2S- — CID 170678812

IUPAC15-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c(c(C)c3c1sc1c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C34H37N2S.C13H24O2.Ir/c1-19-25-29-31(37-30(25)20(2)27-26(19)33(6,7)14-15-34(27,8)9)28(35-18-36-29)22-16-21-12-10-11-13-23(21)24(17-22)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-13,17-18H,14-15H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUXYVEMGMLFYDJW-DZTQYQPZSA-N
MW910.30 g/mol
LogP13.60
Rot. Bonds8

About 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

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 (PubChem CID 170678812) has the molecular formula C47H61IrN2O2S- and a molecular weight of 910.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID170678812
Molecular FormulaC47H61IrN2O2S-
Molecular Weight910.30 g/mol
Exact Mass910.41
IUPAC Name15-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c(c(C)c3c1sc1c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc13)C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C34H37N2S.C13H24O2.Ir/c1-19-25-29-31(37-30(25)20(2)27-26(19)33(6,7)14-15-34(27,8)9)28(35-18-36-29)22-16-21-12-10-11-13-23(21)24(17-22)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-13,17-18H,14-15H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUXYVEMGMLFYDJW-DZTQYQPZSA-N
XLogP13.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.30
LogP ≤ 513.60
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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)-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
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
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
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
[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c(c(C)c3c1sc1c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc13)C(C)(C)CCC2(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is UXYVEMGMLFYDJW-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H37N2S.C13H24O2.Ir/c1-19-25-29-31(37-30(25)20(2)27-26(19)33(6,7)14-15-34(27,8)9)28(35-18-36-29)22-16-21-12-10-11-13-23(21)24(17-22)32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-13,17-18H,14-15H2,1-9H3;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)-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?
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 has a molecular weight of 910.30 g/mol, XLogP of 13.60, 8 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)-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 is sourced from PubChem (CID 170678812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).