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

C49H60IrNO4- — CID 171717616

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-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(-c2cc3cc(CC(C)C)ccc3o2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir]
InChIInChI=1S/C34H32NO2.C15H28O2.Ir/c1-20(2)15-22-11-12-28-24(16-22)19-30(36-28)33-21(3)31-29(37-33)13-14-35-32(31)25-17-23-9-7-8-10-26(23)27(18-25)34(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-14,16,18-20H,15H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPDFYGENDESHVKX-SWPBDETKSA-N
MW919.24 g/mol
LogP14.31
Rot. Bonds11

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171717616) has the molecular formula C49H60IrNO4- and a molecular weight of 919.24 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171717616
Molecular FormulaC49H60IrNO4-
Molecular Weight919.24 g/mol
Exact Mass919.42
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-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(-c2cc3cc(CC(C)C)ccc3o2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir]
InChIInChI=1S/C34H32NO2.C15H28O2.Ir/c1-20(2)15-22-11-12-28-24(16-22)19-30(36-28)33-21(3)31-29(37-33)13-14-35-32(31)25-17-23-9-7-8-10-26(23)27(18-25)34(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-14,16,18-20H,15H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPDFYGENDESHVKX-SWPBDETKSA-N
XLogP14.31
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.24
LogP ≤ 514.31
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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718154
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[6-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717573
2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717612
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718148
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-6-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718719
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[2-methyl-6-(2-methylpropyl)-1-benzothiophen-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718392
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171717616) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-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(-c2cc3cc(CC(C)C)ccc3o2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is PDFYGENDESHVKX-SWPBDETKSA-N. The full InChI is InChI=1S/C34H32NO2.C15H28O2.Ir/c1-20(2)15-22-11-12-28-24(16-22)19-30(36-28)33-21(3)31-29(37-33)13-14-35-32(31)25-17-23-9-7-8-10-26(23)27(18-25)34(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-14,16,18-20H,15H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 919.24 g/mol, XLogP of 14.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171717616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).