4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium

C18H18IrNS- — CID 140720785

IUPAC4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium
SMILESCc1cc2c(-c3[c-]cc(C(C)(C)C)cc3)nccc2s1.[Ir]
InChIInChI=1S/C18H18NS.Ir/c1-12-11-15-16(20-12)9-10-19-17(15)13-5-7-14(8-6-13)18(2,3)4;/h5,7-11H,1-4H3;/q-1;
InChIKeyCWCHMLGEYFHSLF-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.37
Rot. Bonds1

About 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium

4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium (PubChem CID 140720785) has the molecular formula C18H18IrNS- and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium.

Molecular Properties

Compound Name4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium
PubChem CID140720785
Molecular FormulaC18H18IrNS-
Molecular Weight472.63 g/mol
Exact Mass473.08
IUPAC Name4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium
SMILESCc1cc2c(-c3[c-]cc(C(C)(C)C)cc3)nccc2s1.[Ir]
InChIInChI=1S/C18H18NS.Ir/c1-12-11-15-16(20-12)9-10-19-17(15)13-5-7-14(8-6-13)18(2,3)4;/h5,7-11H,1-4H3;/q-1;
InChIKeyCWCHMLGEYFHSLF-UHFFFAOYSA-N
XLogP5.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylbenzene-6-id-1-yl)-2-(4-tert-butylphenyl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
CID 140720771
2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine
CID 121382363
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 158442063
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine
CID 140788907
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
2-(4-tert-butylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyridine;iridium
CID 153419838
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829040
4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829513
15-(4-tert-butylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678696
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium?
The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium (CID 140720785) is 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium.
What is the SMILES notation for 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium?
The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium is Cc1cc2c(-c3[c-]cc(C(C)(C)C)cc3)nccc2s1.[Ir].
What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium?
The InChIKey is CWCHMLGEYFHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NS.Ir/c1-12-11-15-16(20-12)9-10-19-17(15)13-5-7-14(8-6-13)18(2,3)4;/h5,7-11H,1-4H3;/q-1;.
What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium?
4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium has a molecular weight of 472.63 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium is sourced from PubChem (CID 140720785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).