12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C45H53IrN2O3- — CID 168815917

IUPAC12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c2oc2nc(C)nc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c23)c1.[Ir]
InChIInChI=1S/C30H25N2O.C15H28O2.Ir/c1-17-10-12-23-20(14-17)11-13-24-26-27(31-18(2)32-29(26)33-28(23)24)21-15-19-8-6-7-9-22(19)25(16-21)30(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-14,16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyACQWOUTXRMBABF-SWPBDETKSA-N
MW862.15 g/mol
LogP12.71
Rot. Bonds8

About 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 168815917) has the molecular formula C45H53IrN2O3- and a molecular weight of 862.15 g/mol. Its IUPAC name is 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID168815917
Molecular FormulaC45H53IrN2O3-
Molecular Weight862.15 g/mol
Exact Mass862.37
IUPAC Name12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c2oc2nc(C)nc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c23)c1.[Ir]
InChIInChI=1S/C30H25N2O.C15H28O2.Ir/c1-17-10-12-23-20(14-17)11-13-24-26-27(31-18(2)32-29(26)33-28(23)24)21-15-19-8-6-7-9-22(19)25(16-21)30(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-14,16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyACQWOUTXRMBABF-SWPBDETKSA-N
XLogP12.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.15
LogP ≤ 512.71
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 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

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
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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-[4-(2-methylpropyl)-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
CID 168816897
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354814
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-6-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718400
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450451
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
2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717612
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-5-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717830

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 168815917) is 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c2oc2nc(C)nc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c23)c1.[Ir].
What is the InChIKey of 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is ACQWOUTXRMBABF-SWPBDETKSA-N. The full InChI is InChI=1S/C30H25N2O.C15H28O2.Ir/c1-17-10-12-23-20(14-17)11-13-24-26-27(31-18(2)32-29(26)33-28(23)24)21-15-19-8-6-7-9-22(19)25(16-21)30(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-14,16H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 862.15 g/mol, XLogP of 12.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 168815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).