13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H51IrN2O3- — CID 171581432

IUPAC13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C28H23N2O.C15H28O2.Ir/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-9,12-14,16H,10-11H2,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyZQHOJNOCSQIRSW-SWPBDETKSA-N
MW836.11 g/mol
LogP11.55
Rot. Bonds8

About 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171581432) has the molecular formula C43H51IrN2O3- and a molecular weight of 836.11 g/mol. Its IUPAC name is 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171581432
Molecular FormulaC43H51IrN2O3-
Molecular Weight836.11 g/mol
Exact Mass836.35
IUPAC Name13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C28H23N2O.C15H28O2.Ir/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-9,12-14,16H,10-11H2,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyZQHOJNOCSQIRSW-SWPBDETKSA-N
XLogP11.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.11
LogP ≤ 511.55
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'}

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-4-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718098
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581677
16-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,15-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581182
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-7-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718410
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-oxa-3,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581441
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzothiophen-7-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718695
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581352
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581582
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718023
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[2-methyl-6-(2-methylpropyl)-1-benzothiophen-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718392
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-4,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581657

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171581432) is 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is ZQHOJNOCSQIRSW-SWPBDETKSA-N. The full InChI is InChI=1S/C28H23N2O.C15H28O2.Ir/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-9,12-14,16H,10-11H2,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 836.11 g/mol, XLogP of 11.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171581432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).