15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one

C39H39F3IrNO2SSe- — CID 164807483

IUPAC15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5[c-]c6ccccc6[se]5)c4sc23)c1.[Ir]
InChIInChI=1S/C28H22NSSe.C11H17F3O2.Ir/c1-28(2,3)16-17-8-10-20-18(14-17)9-11-21-22-12-13-29-25(27(22)30-26(20)21)24-15-19-6-4-5-7-23(19)31-24;1-9(2,3)7(15)6-8(16)10(4,5)11(12,13)14;/h4-14H,16H2,1-3H3;6,15H,1-5H3;/q-1;;/b;7-6-;
InChIKeyUOOVQGVFWAATQZ-IICHUWEQSA-N
MW913.98 g/mol
LogP11.50
Rot. Bonds4

About 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one

15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 164807483) has the molecular formula C39H39F3IrNO2SSe- and a molecular weight of 913.98 g/mol. Its IUPAC name is 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

Compound Name15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
PubChem CID164807483
Molecular FormulaC39H39F3IrNO2SSe-
Molecular Weight913.98 g/mol
Exact Mass915.15
IUPAC Name15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5[c-]c6ccccc6[se]5)c4sc23)c1.[Ir]
InChIInChI=1S/C28H22NSSe.C11H17F3O2.Ir/c1-28(2,3)16-17-8-10-20-18(14-17)9-11-21-22-12-13-29-25(27(22)30-26(20)21)24-15-19-6-4-5-7-23(19)31-24;1-9(2,3)7(15)6-8(16)10(4,5)11(12,13)14;/h4-14H,16H2,1-3H3;6,15H,1-5H3;/q-1;;/b;7-6-;
InChIKeyUOOVQGVFWAATQZ-IICHUWEQSA-N
XLogP11.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 511.50
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium
CID 164777345
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703073
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 167354252
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
CID 170658853
CID 170658853
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(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 170678902
15-[4-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-5-methyl-3H-thiophen-3-id-2-yl]-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 171724960
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium
CID 164777297
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium
CID 168731005

Frequently Asked Questions

What is the IUPAC name of 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?
The IUPAC name of 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one (CID 164807483) is 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one.
What is the SMILES notation for 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?
The canonical SMILES for 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one is CC(C)(C)/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5[c-]c6ccccc6[se]5)c4sc23)c1.[Ir].
What is the InChIKey of 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?
The InChIKey is UOOVQGVFWAATQZ-IICHUWEQSA-N. The full InChI is InChI=1S/C28H22NSSe.C11H17F3O2.Ir/c1-28(2,3)16-17-8-10-20-18(14-17)9-11-21-22-12-13-29-25(27(22)30-26(20)21)24-15-19-6-4-5-7-23(19)31-24;1-9(2,3)7(15)6-8(16)10(4,5)11(12,13)14;/h4-14H,16H2,1-3H3;6,15H,1-5H3;/q-1;;/b;7-6-;.
What are the key properties of 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one?
15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 913.98 g/mol, XLogP of 11.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 164807483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).