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

C46H55IrN2O2S2- — CID 177270789

IUPAC17-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c2sc2c3ccc3c4c(sc32)C(C)(C)CC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H31N2S2.C13H24O2.Ir/c1-31(2,3)23-15-19(14-18-10-8-9-11-20(18)23)25-29-26(35-17-34-25)22-13-12-21-24-30(37-27(21)28(22)36-29)33(6,7)16-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-13,15,17H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMYKUWEWSRHXPGZ-DZTQYQPZSA-N
MW924.31 g/mol
LogP13.80
Rot. Bonds8

About 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

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 (PubChem CID 177270789) has the molecular formula C46H55IrN2O2S2- and a molecular weight of 924.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID177270789
Molecular FormulaC46H55IrN2O2S2-
Molecular Weight924.31 g/mol
Exact Mass924.33
IUPAC Name17-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c2sc2c3ccc3c4c(sc32)C(C)(C)CC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H31N2S2.C13H24O2.Ir/c1-31(2,3)23-15-19(14-18-10-8-9-11-20(18)23)25-29-26(35-17-34-25)22-13-12-21-24-30(37-27(21)28(22)36-29)33(6,7)16-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-13,15,17H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMYKUWEWSRHXPGZ-DZTQYQPZSA-N
XLogP13.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.31
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 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 with MolForge

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Related Compounds

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
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
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
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-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
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
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)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ncnc3c2sc2c3ccc3c4c(sc32)C(C)(C)CC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is MYKUWEWSRHXPGZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H31N2S2.C13H24O2.Ir/c1-31(2,3)23-15-19(14-18-10-8-9-11-20(18)23)25-29-26(35-17-34-25)22-13-12-21-24-30(37-27(21)28(22)36-29)33(6,7)16-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-13,15,17H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 924.31 g/mol, XLogP of 13.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177270789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).