(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

C47H51IrN2O2S- — CID 171581328

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESCC(C)Cc1cncc2c1CCc1sc3ccnc(-c4[c-]c5ccccc5c(-c5ccccc5)c4)c3c1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H27N2S.C13H24O2.Ir/c1-21(2)16-25-19-35-20-29-27(25)12-13-30-32(29)33-31(37-30)14-15-36-34(33)24-17-23-10-6-7-11-26(23)28(18-24)22-8-4-3-5-9-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,14-15,18-21H,12-13,16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNAPKVSDSUVJILY-DZTQYQPZSA-N
MW900.22 g/mol
LogP12.81
Rot. Bonds11

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-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-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (PubChem CID 171581328) has the molecular formula C47H51IrN2O2S- and a molecular weight of 900.22 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
PubChem CID171581328
Molecular FormulaC47H51IrN2O2S-
Molecular Weight900.22 g/mol
Exact Mass900.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESCC(C)Cc1cncc2c1CCc1sc3ccnc(-c4[c-]c5ccccc5c(-c5ccccc5)c4)c3c1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H27N2S.C13H24O2.Ir/c1-21(2)16-25-19-35-20-29-27(25)12-13-30-32(29)33-31(37-30)14-15-36-34(33)24-17-23-10-6-7-11-26(23)28(18-24)22-8-4-3-5-9-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,14-15,18-21H,12-13,16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNAPKVSDSUVJILY-DZTQYQPZSA-N
XLogP12.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.22
LogP ≤ 512.81
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581592
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(2-methylpropyl)-12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-oxa-6,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581653
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581668
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581649
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-7-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742033
(Z)-3,7-diethyl-6-hydroxynon-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 171581422
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581390
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
CID 170932078
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741433
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (CID 171581328) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is CC(C)Cc1cncc2c1CCc1sc3ccnc(-c4[c-]c5ccccc5c(-c5ccccc5)c4)c3c1-2.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;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The InChIKey is NAPKVSDSUVJILY-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H27N2S.C13H24O2.Ir/c1-21(2)16-25-19-35-20-29-27(25)12-13-30-32(29)33-31(37-30)14-15-36-34(33)24-17-23-10-6-7-11-26(23)28(18-24)22-8-4-3-5-9-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,14-15,18-21H,12-13,16H2,1-2H3;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;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-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-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene has a molecular weight of 900.22 g/mol, XLogP of 12.81, 11 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;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is sourced from PubChem (CID 171581328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).