1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C36H38IrNO2S- — CID 156665195

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC4CCCC4)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C31H30NS.C5H8O2.Ir/c1-31(2,3)27-19-23(18-22-10-6-7-11-24(22)27)29-30-26(14-15-32-29)25-13-12-21(17-28(25)33-30)16-20-8-4-5-9-20;1-4(6)3-5(2)7;/h6-7,10-15,17,19-20H,4-5,8-9,16H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPWDJQLNZSWLPNK-LWFKIUJUSA-N
MW740.99 g/mol
LogP10.13
Rot. Bonds4

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 156665195) has the molecular formula C36H38IrNO2S- and a molecular weight of 740.99 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID156665195
Molecular FormulaC36H38IrNO2S-
Molecular Weight740.99 g/mol
Exact Mass741.23
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC4CCCC4)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C31H30NS.C5H8O2.Ir/c1-31(2,3)27-19-23(18-22-10-6-7-11-24(22)27)29-30-26(14-15-32-29)25-13-12-21(17-28(25)33-30)16-20-8-4-5-9-20;1-4(6)3-5(2)7;/h6-7,10-15,17,19-20H,4-5,8-9,16H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPWDJQLNZSWLPNK-LWFKIUJUSA-N
XLogP10.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.99
LogP ≤ 510.13
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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764390
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764327
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170679302
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-2-methylnon-5-en-4-one;iridium
CID 154599389
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018448

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 156665195) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC4CCCC4)ccc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is PWDJQLNZSWLPNK-LWFKIUJUSA-N. The full InChI is InChI=1S/C31H30NS.C5H8O2.Ir/c1-31(2,3)27-19-23(18-22-10-6-7-11-24(22)27)29-30-26(14-15-32-29)25-13-12-21(17-28(25)33-30)16-20-8-4-5-9-20;1-4(6)3-5(2)7;/h6-7,10-15,17,19-20H,4-5,8-9,16H2,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 740.99 g/mol, XLogP of 10.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 156665195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).