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

C46H58IrNO3- — CID 176779859

IUPAC13-(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
SMILESCC(C)(C)c1cc(-c2nccc3c2oc2ccc4c(c23)C(C)(C)CCC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H34NO.C13H24O2.Ir/c1-31(2,3)25-19-21(18-20-10-8-9-11-22(20)25)29-30-23(14-17-34-29)27-26(35-30)13-12-24-28(27)33(6,7)16-15-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,17,19H,15-16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRCJXYNZGWHYGKS-DZTQYQPZSA-N
MW865.19 g/mol
LogP13.12
Rot. Bonds8

About 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

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 (PubChem CID 176779859) has the molecular formula C46H58IrNO3- and a molecular weight of 865.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID176779859
Molecular FormulaC46H58IrNO3-
Molecular Weight865.19 g/mol
Exact Mass865.41
IUPAC Name13-(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
SMILESCC(C)(C)c1cc(-c2nccc3c2oc2ccc4c(c23)C(C)(C)CCC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H34NO.C13H24O2.Ir/c1-31(2,3)25-19-21(18-20-10-8-9-11-22(20)25)29-30-23(14-17-34-29)27-26(35-30)13-12-24-28(27)33(6,7)16-15-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,17,19H,15-16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRCJXYNZGWHYGKS-DZTQYQPZSA-N
XLogP13.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.19
LogP ≤ 513.12
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'}

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-16,16,19,19-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20)-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678556
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)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170678269
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
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
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
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
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,16-dioxa-7-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172520302
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
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
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nccc3c2oc2ccc4c(c23)C(C)(C)CCC4(C)C)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is RCJXYNZGWHYGKS-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H34NO.C13H24O2.Ir/c1-31(2,3)25-19-21(18-20-10-8-9-11-22(20)25)29-30-23(14-17-34-29)27-26(35-30)13-12-24-28(27)33(6,7)16-15-32(24,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,17,19H,15-16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 865.19 g/mol, XLogP of 13.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176779859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).