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

C43H57BIrN3O2- — CID 166020500

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(B2N(C)c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3N2C)c(C)c1.[Ir]
InChIInChI=1S/C30H33BN3.C13H24O2.Ir/c1-19-15-20(2)27(21(3)16-19)31-33(7)26-13-14-32-28(29(26)34(31)8)23-17-22-11-9-10-12-24(22)25(18-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVEWFBULSHNSXDP-DZTQYQPZSA-N
MW850.98 g/mol
LogP10.07
Rot. Bonds9

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166020500) has the molecular formula C43H57BIrN3O2- and a molecular weight of 850.98 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID166020500
Molecular FormulaC43H57BIrN3O2-
Molecular Weight850.98 g/mol
Exact Mass851.42
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(B2N(C)c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3N2C)c(C)c1.[Ir]
InChIInChI=1S/C30H33BN3.C13H24O2.Ir/c1-19-15-20(2)27(21(3)16-19)31-33(7)26-13-14-32-28(29(26)34(31)8)23-17-22-11-9-10-12-24(22)25(18-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVEWFBULSHNSXDP-DZTQYQPZSA-N
XLogP10.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 510.07
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166020240
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164939630
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
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
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741735
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172528301
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
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427608
2-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665247
[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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(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)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166020500) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(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)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(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)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(B2N(C)c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3N2C)c(C)c1.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is VEWFBULSHNSXDP-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H33BN3.C13H24O2.Ir/c1-19-15-20(2)27(21(3)16-19)31-33(7)26-13-14-32-28(29(26)34(31)8)23-17-22-11-9-10-12-24(22)25(18-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,1-8H3;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)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 850.98 g/mol, XLogP of 10.07, 9 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)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166020500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).