(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

C42H47IrN2O2S- — CID 168816536

IUPAC(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
SMILESCC(C)(C)Cc1cc2c(sc3ncnc(-c4[c-]cc5ccccc5c4)c32)c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H23N2S.C13H24O2.Ir/c1-29(2,3)16-21-15-24-25-26(20-13-12-18-8-4-5-9-19(18)14-20)30-17-31-28(25)32-27(24)23-11-7-6-10-22(21)23;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-;
InChIKeyVVMWVEUDUCMLQN-DZTQYQPZSA-N
MW836.13 g/mol
LogP12.07
Rot. Bonds9

About (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

(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 (PubChem CID 168816536) has the molecular formula C42H47IrN2O2S- and a molecular weight of 836.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168816536
Molecular FormulaC42H47IrN2O2S-
Molecular Weight836.13 g/mol
Exact Mass836.30
IUPAC Name(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
SMILESCC(C)(C)Cc1cc2c(sc3ncnc(-c4[c-]cc5ccccc5c4)c32)c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H23N2S.C13H24O2.Ir/c1-29(2,3)16-21-15-24-25-26(20-13-12-18-8-4-5-9-19(18)14-20)30-17-31-28(25)32-27(24)23-11-7-6-10-22(21)23;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-;
InChIKeyVVMWVEUDUCMLQN-DZTQYQPZSA-N
XLogP12.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.13
LogP ≤ 512.07
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;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;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;[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
(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;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
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
CID 164748949
CID 164748949
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
CID 177286223
CID 177286223

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)Cc1cc2c(sc3ncnc(-c4[c-]cc5ccccc5c4)c32)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;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?
The InChIKey is VVMWVEUDUCMLQN-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H23N2S.C13H24O2.Ir/c1-29(2,3)16-21-15-24-25-26(20-13-12-18-8-4-5-9-19(18)14-20)30-17-31-28(25)32-27(24)23-11-7-6-10-22(21)23;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;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?
(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 has a molecular weight of 836.13 g/mol, XLogP of 12.07, 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;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 is sourced from PubChem (CID 168816536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).