4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H56IrNO2S- — CID 166570366

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1cc(CC(C)C)sc12.[Ir]
InChIInChI=1S/C31H32NS.C13H24O2.Ir/c1-18(2)12-23-17-25-29(32-27-14-19(3)13-20(4)28(27)30(25)33-23)22-15-21-10-8-9-11-24(21)26(16-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-14,16-18H,12H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNBIVZSWZPKMDQZ-DZTQYQPZSA-N
MW855.22 g/mol
LogP13.05
Rot. Bonds10

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166570366) has the molecular formula C44H56IrNO2S- and a molecular weight of 855.22 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID166570366
Molecular FormulaC44H56IrNO2S-
Molecular Weight855.22 g/mol
Exact Mass855.37
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1cc(CC(C)C)sc12.[Ir]
InChIInChI=1S/C31H32NS.C13H24O2.Ir/c1-18(2)12-23-17-25-29(32-27-14-19(3)13-20(4)28(27)30(25)33-23)22-15-21-10-8-9-11-24(21)26(16-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-14,16-18H,12H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNBIVZSWZPKMDQZ-DZTQYQPZSA-N
XLogP13.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.22
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[3,2-c][1,5]naphthyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570264
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-12-oxa-4-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354698
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
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
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,16-dioxa-7-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172520302
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166570366) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1cc(CC(C)C)sc12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is NBIVZSWZPKMDQZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H32NS.C13H24O2.Ir/c1-18(2)12-23-17-25-29(32-27-14-19(3)13-20(4)28(27)30(25)33-23)22-15-21-10-8-9-11-24(21)26(16-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-14,16-18H,12H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 855.22 g/mol, XLogP of 13.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166570366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).