(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium

C42H47IrN2O3- — CID 168816929

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
SMILESCC(C)(C)Cc1cc2ccccc2c2c1oc1ncnc(-c3[c-]cc4ccccc4c3)c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H23N2O.C13H24O2.Ir/c1-29(2,3)16-22-15-20-10-6-7-11-23(20)24-25-26(30-17-31-28(25)32-27(22)24)21-13-12-18-8-4-5-9-19(18)14-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-15,17H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNBAUYQVPGJNKPE-DZTQYQPZSA-N
MW820.07 g/mol
LogP11.61
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium (PubChem CID 168816929) has the molecular formula C42H47IrN2O3- and a molecular weight of 820.07 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
PubChem CID168816929
Molecular FormulaC42H47IrN2O3-
Molecular Weight820.07 g/mol
Exact Mass820.32
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
SMILESCC(C)(C)Cc1cc2ccccc2c2c1oc1ncnc(-c3[c-]cc4ccccc4c3)c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H23N2O.C13H24O2.Ir/c1-29(2,3)16-22-15-20-10-6-7-11-23(20)24-25-26(30-17-31-28(25)32-27(22)24)21-13-12-18-8-4-5-9-19(18)14-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-15,17H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNBAUYQVPGJNKPE-DZTQYQPZSA-N
XLogP11.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.07
LogP ≤ 511.61
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-12-(3H-naphthalen-3-id-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;iridium
CID 168816536
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 168815827
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
CID 168816554
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4,6,17-trimethyl-15-(3H-naphthalen-3-id-2-yl)-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816664
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
CID 164749005
CID 164749005
4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172506456
CID 164748949
CID 164748949
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium (CID 168816929) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium is CC(C)(C)Cc1cc2ccccc2c2c1oc1ncnc(-c3[c-]cc4ccccc4c3)c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The InChIKey is NBAUYQVPGJNKPE-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H23N2O.C13H24O2.Ir/c1-29(2,3)16-22-15-20-10-6-7-11-23(20)24-25-26(30-17-31-28(25)32-27(22)24)21-13-12-18-8-4-5-9-19(18)14-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-15,17H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium has a molecular weight of 820.07 g/mol, XLogP of 11.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium is sourced from PubChem (CID 168816929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).