2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine

C78H68F2Ir5N7-5 — CID 159889985

IUPAC2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine
SMILESCCc1[c-]c(-c2cc(N(C)C)ccn2)ccc1.CCc1[c-]c(-c2ncc(F)c3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1F.NCc1[c-]c(-c2ccccn2)ccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C17H13FN.C17H14N.C15H17N2.C12H11N2.5Ir/c1-2-12-6-5-7-13(10-12)17-15-9-4-3-8-14(15)16(18)11-19-17;1-2-12-11-14(7-8-16(12)18)17-15-6-4-3-5-13(15)9-10-19-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;1-4-12-6-5-7-13(10-12)15-11-14(17(2)3)8-9-16-15;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;;;;;/h3-9,11H,2H2,1H3;3-10H,2H2,1H3;3-11H,2H2,1H3;5-9,11H,4H2,1-3H3;1-7H,9,13H2;;;;;/q5*-1;;;;;
InChIKeyFMBDGJKQIPQBIE-UHFFFAOYSA-N
MW2102.53 g/mol
LogP18.24
Rot. Bonds11

About 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine

2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine (PubChem CID 159889985) has the molecular formula C78H68F2Ir5N7-5 and a molecular weight of 2102.53 g/mol. Its IUPAC name is 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine.

Molecular Properties

Compound Name2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine
PubChem CID159889985
Molecular FormulaC78H68F2Ir5N7-5
Molecular Weight2102.53 g/mol
Exact Mass2105.37
IUPAC Name2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine
SMILESCCc1[c-]c(-c2cc(N(C)C)ccn2)ccc1.CCc1[c-]c(-c2ncc(F)c3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1F.NCc1[c-]c(-c2ccccn2)ccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C17H13FN.C17H14N.C15H17N2.C12H11N2.5Ir/c1-2-12-6-5-7-13(10-12)17-15-9-4-3-8-14(15)16(18)11-19-17;1-2-12-11-14(7-8-16(12)18)17-15-6-4-3-5-13(15)9-10-19-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;1-4-12-6-5-7-13(10-12)15-11-14(17(2)3)8-9-16-15;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;;;;;/h3-9,11H,2H2,1H3;3-10H,2H2,1H3;3-11H,2H2,1H3;5-9,11H,4H2,1-3H3;1-7H,9,13H2;;;;;/q5*-1;;;;;
InChIKeyFMBDGJKQIPQBIE-UHFFFAOYSA-N
XLogP18.24
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002102.53
LogP ≤ 518.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine with MolForge

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Related Compounds

CID 59340244
CID 59340244
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
platinum(2+);1-[3-[(3-pyridin-2-yl-2H-naphthalen-2-id-1-yl)oxy]benzene-2-id-1-yl]isoquinoline
CID 153429196
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
chloroplatinum(1+);1-(3-isoquinolin-1-ylbenzene-2-id-1-yl)isoquinoline
CID 21024818
2-[6-[4-(dimethylamino)-2-pyridinyl]-2-pyridinyl]-N,N-dimethylpyridin-4-amine
CID 11045401
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042
benzene;1-[3-(3-isoquinolin-1-yl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]isoquinoline;bis(platinum(2+))
CID 21024832
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
CID 58995339
CID 58995339

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine?
The IUPAC name of 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine (CID 159889985) is 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine.
What is the SMILES notation for 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine?
The canonical SMILES for 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine is CCc1[c-]c(-c2cc(N(C)C)ccn2)ccc1.CCc1[c-]c(-c2ncc(F)c3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1.CCc1[c-]c(-c2nccc3ccccc23)ccc1F.NCc1[c-]c(-c2ccccn2)ccc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine?
The InChIKey is FMBDGJKQIPQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13FN.C17H14N.C15H17N2.C12H11N2.5Ir/c1-2-12-6-5-7-13(10-12)17-15-9-4-3-8-14(15)16(18)11-19-17;1-2-12-11-14(7-8-16(12)18)17-15-6-4-3-5-13(15)9-10-19-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;1-4-12-6-5-7-13(10-12)15-11-14(17(2)3)8-9-16-15;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;;;;;/h3-9,11H,2H2,1H3;3-10H,2H2,1H3;3-11H,2H2,1H3;5-9,11H,4H2,1-3H3;1-7H,9,13H2;;;;;/q5*-1;;;;;.
What are the key properties of 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine?
2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine has a molecular weight of 2102.53 g/mol, XLogP of 18.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylbenzene-2-id-1-yl)-N,N-dimethylpyridin-4-amine;1-(3-ethylbenzene-2-id-1-yl)-4-fluoroisoquinoline;1-(3-ethylbenzene-2-id-1-yl)isoquinoline;1-(3-ethyl-4-fluorobenzene-2-id-1-yl)isoquinoline;pentakis(iridium);(3-pyridin-2-ylbenzene-2-id-1-yl)methanamine is sourced from PubChem (CID 159889985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).