CID 168721175

C46H49F3IrNO2Se- — CID 168721175

IUPAC—
SMILESCC(C)(C)Cc1ccc(-c2ccc(-c3c(C(F)(F)F)cnc4c3[se]c3cc5ccccc5[c-]c34)cc2)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H25F3NSe.C13H24O2.Ir/c1-32(2,3)18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)29-27(33(34,35)36)19-37-30-26-16-24-6-4-5-7-25(24)17-28(26)38-31(29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWTJVYNUCWOLDFF-DZTQYQPZSA-N
MW976.07 g/mol
LogP13.21
Rot. Bonds10

About CID 168721175

CID 168721175 (PubChem CID 168721175) has the molecular formula C46H49F3IrNO2Se- and a molecular weight of 976.07 g/mol.

Molecular Properties

Compound NameCID 168721175
PubChem CID168721175
Molecular FormulaC46H49F3IrNO2Se-
Molecular Weight976.07 g/mol
Exact Mass977.25
IUPAC Name—
SMILESCC(C)(C)Cc1ccc(-c2ccc(-c3c(C(F)(F)F)cnc4c3[se]c3cc5ccccc5[c-]c34)cc2)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H25F3NSe.C13H24O2.Ir/c1-32(2,3)18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)29-27(33(34,35)36)19-37-30-26-16-24-6-4-5-7-25(24)17-28(26)38-31(29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWTJVYNUCWOLDFF-DZTQYQPZSA-N
XLogP13.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.07
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

CID 168721234
CID 168721234
CID 177120075
CID 177120075
1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
CID 177109335
CID 177109335
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786510
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160657
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-methylpyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729350
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluorophenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796386
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[6-(2,2-dimethylpropyl)-4-fluoroisoquinolin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylgermane;iridium
CID 177073365
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]pyridine;iridium
CID 165160773

Frequently Asked Questions

What is the IUPAC name of CID 168721175?
The IUPAC name of CID 168721175 (CID 168721175) is not available.
What is the SMILES notation for CID 168721175?
The canonical SMILES for CID 168721175 is CC(C)(C)Cc1ccc(-c2ccc(-c3c(C(F)(F)F)cnc4c3[se]c3cc5ccccc5[c-]c34)cc2)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 168721175?
The InChIKey is WTJVYNUCWOLDFF-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H25F3NSe.C13H24O2.Ir/c1-32(2,3)18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)29-27(33(34,35)36)19-37-30-26-16-24-6-4-5-7-25(24)17-28(26)38-31(29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,18H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 168721175?
CID 168721175 has a molecular weight of 976.07 g/mol, XLogP of 13.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168721175 is sourced from PubChem (CID 168721175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).