(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium

C43H56IrNO3S- — CID 170545498

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C)oc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H32NOS.C13H24O2.Ir/c1-7-30(6,8-2)24-16-20(15-19-11-9-10-12-22(19)24)26-28-23(13-14-31-26)27-25(33-28)17-21(32-27)18-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-14,16-17H,7-8,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOCPVJEIQAFOGPI-DZTQYQPZSA-N
MW859.21 g/mol
LogP13.20
Rot. Bonds12

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium (PubChem CID 170545498) has the molecular formula C43H56IrNO3S- and a molecular weight of 859.21 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium
PubChem CID170545498
Molecular FormulaC43H56IrNO3S-
Molecular Weight859.21 g/mol
Exact Mass859.36
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C)oc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H32NOS.C13H24O2.Ir/c1-7-30(6,8-2)24-16-20(15-19-11-9-10-12-22(19)24)26-28-23(13-14-31-26)27-25(33-28)17-21(32-27)18-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-14,16-17H,7-8,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOCPVJEIQAFOGPI-DZTQYQPZSA-N
XLogP13.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.21
LogP ≤ 513.20
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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
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
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris[3,5-bis(2-methylpropyl)phenyl]-[3-methyl-7-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]thieno[2,3-c]pyridin-2-yl]silane
CID 170660320
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-isocyanothieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164783393
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium (CID 170545498) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium is CCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C)oc23)[c-]c2ccccc12.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;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium?
The InChIKey is OCPVJEIQAFOGPI-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H32NOS.C13H24O2.Ir/c1-7-30(6,8-2)24-16-20(15-19-11-9-10-12-22(19)24)26-28-23(13-14-31-26)27-25(33-28)17-21(32-27)18-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-14,16-17H,7-8,18H2,1-6H3;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;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium has a molecular weight of 859.21 g/mol, XLogP of 13.20, 12 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;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium is sourced from PubChem (CID 170545498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).