8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C42H44IrN3O4- — CID 177270795

IUPAC8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3oc4c5ccc6ncoc6c5ccc4c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H20N3O2.C13H24O2.Ir/c1-29(2,3)22-13-17(12-16-6-4-5-7-18(16)22)25-24-21-9-8-20-19(10-11-23-27(20)33-15-32-23)26(21)34-28(24)31-14-30-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXPZPXMQUWJKCGX-DZTQYQPZSA-N
MW847.05 g/mol
LogP11.46
Rot. Bonds8

About 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 177270795) has the molecular formula C42H44IrN3O4- and a molecular weight of 847.05 g/mol. Its IUPAC name is 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID177270795
Molecular FormulaC42H44IrN3O4-
Molecular Weight847.05 g/mol
Exact Mass847.30
IUPAC Name8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3oc4c5ccc6ncoc6c5ccc4c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H20N3O2.C13H24O2.Ir/c1-29(2,3)22-13-17(12-16-6-4-5-7-18(16)22)25-24-21-9-8-20-19(10-11-23-27(20)33-15-32-23)26(21)34-28(24)31-14-30-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXPZPXMQUWJKCGX-DZTQYQPZSA-N
XLogP11.46
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.05
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-methyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816532
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
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
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
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
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733449
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760294
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741735
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-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733363

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 177270795) is 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncnc3oc4c5ccc6ncoc6c5ccc4c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is XPZPXMQUWJKCGX-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H20N3O2.C13H24O2.Ir/c1-29(2,3)22-13-17(12-16-6-4-5-7-18(16)22)25-24-21-9-8-20-19(10-11-23-27(20)33-15-32-23)26(21)34-28(24)31-14-30-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 847.05 g/mol, XLogP of 11.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 177270795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).