7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C50H62IrNO3S- — CID 171717983

IUPAC7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cccc3oc(CC(C)C)c(C)c23)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C35H34NOS.C15H28O2.Ir/c1-20(2)17-30-22(4)31-27(13-10-14-29(31)37-30)33-21(3)25-15-16-36-32(34(25)38-33)24-18-23-11-8-9-12-26(23)28(19-24)35(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-16,19-20H,17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyFTBQHMRTOVZRAS-SWPBDETKSA-N
MW949.33 g/mol
LogP15.09
Rot. Bonds11

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171717983) has the molecular formula C50H62IrNO3S- and a molecular weight of 949.33 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171717983
Molecular FormulaC50H62IrNO3S-
Molecular Weight949.33 g/mol
Exact Mass949.41
IUPAC Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cccc3oc(CC(C)C)c(C)c23)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C35H34NOS.C15H28O2.Ir/c1-20(2)17-30-22(4)31-27(13-10-14-29(31)37-30)33-21(3)25-15-16-36-32(34(25)38-33)24-18-23-11-8-9-12-26(23)28(19-24)35(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-16,19-20H,17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyFTBQHMRTOVZRAS-SWPBDETKSA-N
XLogP15.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.33
LogP ≤ 515.09
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

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-3-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718262
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718540
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718023
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-6-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718192
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-4-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718571
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581677
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-7-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718158

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171717983) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cccc3oc(CC(C)C)c(C)c23)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is FTBQHMRTOVZRAS-SWPBDETKSA-N. The full InChI is InChI=1S/C35H34NOS.C15H28O2.Ir/c1-20(2)17-30-22(4)31-27(13-10-14-29(31)37-30)33-21(3)25-15-16-36-32(34(25)38-33)24-18-23-11-8-9-12-26(23)28(19-24)35(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-16,19-20H,17H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 949.33 g/mol, XLogP of 15.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171717983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).