2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C35H42IrNO2S- — CID 155626488

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4c(C)cc(C(C)(C)C)cc4C)cc3cn2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C30H34NS.C5H8O2.Ir/c1-18-10-21(14-23(11-18)29(4,5)6)25-16-26-22(17-31-25)15-27(32-26)28-19(2)12-24(13-20(28)3)30(7,8)9;1-4(6)3-5(2)7;/h11-17H,1-9H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAEMGUXIOCDTIRM-LWFKIUJUSA-N
MW733.01 g/mol
LogP9.99
Rot. Bonds3

About 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626488) has the molecular formula C35H42IrNO2S- and a molecular weight of 733.01 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155626488
Molecular FormulaC35H42IrNO2S-
Molecular Weight733.01 g/mol
Exact Mass733.26
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4c(C)cc(C(C)(C)C)cc4C)cc3cn2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C30H34NS.C5H8O2.Ir/c1-18-10-21(14-23(11-18)29(4,5)6)25-16-26-22(17-31-25)15-27(32-26)28-19(2)12-24(13-20(28)3)30(7,8)9;1-4(6)3-5(2)7;/h11-17H,1-9H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyAEMGUXIOCDTIRM-LWFKIUJUSA-N
XLogP9.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.01
LogP ≤ 59.99
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

2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626739
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626712
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626841
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626247
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626401
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)furo[3,2-c]pyridine;6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158357128
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628859
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[3,2-c]pyridine;iridium
CID 155626803
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylfuro[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626772
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626096

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626488) is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4c(C)cc(C(C)(C)C)cc4C)cc3cn2)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is AEMGUXIOCDTIRM-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H34NS.C5H8O2.Ir/c1-18-10-21(14-23(11-18)29(4,5)6)25-16-26-22(17-31-25)15-27(32-26)28-19(2)12-24(13-20(28)3)30(7,8)9;1-4(6)3-5(2)7;/h11-17H,1-9H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 733.01 g/mol, XLogP of 9.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).