(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

C40H44IrN3O2- — CID 168816664

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc3c4ncnc(-c5[c-]cc6ccccc6c5)c4n(C)c3c2c1.[Ir]
InChIInChI=1S/C27H20N3.C13H24O2.Ir/c1-16-12-17(2)21-10-11-22-25-27(30(3)26(22)23(21)13-16)24(28-15-29-25)20-9-8-18-6-4-5-7-19(18)14-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVYAVVSZMWVOPCV-DZTQYQPZSA-N
MW791.03 g/mol
LogP10.38
Rot. Bonds8

About (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

(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 (PubChem CID 168816664) has the molecular formula C40H44IrN3O2- and a molecular weight of 791.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168816664
Molecular FormulaC40H44IrN3O2-
Molecular Weight791.03 g/mol
Exact Mass791.31
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc3c4ncnc(-c5[c-]cc6ccccc6c5)c4n(C)c3c2c1.[Ir]
InChIInChI=1S/C27H20N3.C13H24O2.Ir/c1-16-12-17(2)21-10-11-22-25-27(30(3)26(22)23(21)13-16)24(28-15-29-25)20-9-8-18-6-4-5-7-19(18)14-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVYAVVSZMWVOPCV-DZTQYQPZSA-N
XLogP10.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.03
LogP ≤ 510.38
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;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
(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
(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
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
(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;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354371
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium
CID 164703237
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;iridium
CID 164703078
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
CID 164748804
CID 164748804
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc3c4ncnc(-c5[c-]cc6ccccc6c5)c4n(C)c3c2c1.[Ir].
What is the InChIKey of (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?
The InChIKey is VYAVVSZMWVOPCV-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H20N3.C13H24O2.Ir/c1-16-12-17(2)21-10-11-22-25-27(30(3)26(22)23(21)13-16)24(28-15-29-25)20-9-8-18-6-4-5-7-19(18)14-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-15H,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;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?
(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 has a molecular weight of 791.03 g/mol, XLogP of 10.38, 8 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;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 is sourced from PubChem (CID 168816664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).