4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine

C65H66BClIrN4O2-2 — CID 159307469

IUPAC4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
SMILESCC1(C)C2Cc3cnc(-c4[c-]cccc4)cc3C1C2.CC1(C)C2Cc3cnc(-c4ccccc4)cc3C1C2.CC1(C)C2Cc3cnc(Cl)cc3C1C2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C18H19N.C18H18N.C12H14ClN.C11H8N.C6H7BO2.Ir/c2*1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;1-12(2)8-3-7-6-14-11(13)5-9(7)10(12)4-8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-7(9)6-4-2-1-3-5-6;/h3-7,10-11,14,16H,8-9H2,1-2H3;3-6,10-11,14,16H,8-9H2,1-2H3;5-6,8,10H,3-4H2,1-2H3;1-6,8-9H;1-5,8-9H;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;
InChIKeyMJPJCTQFQPPAHR-UGKULDMGSA-N
MW1177.78 g/mol
LogP14.00
Rot. Bonds4

About 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine

4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine (PubChem CID 159307469) has the molecular formula C65H66BClIrN4O2-2 and a molecular weight of 1177.78 g/mol. Its IUPAC name is 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
PubChem CID159307469
Molecular FormulaC65H66BClIrN4O2-2
Molecular Weight1177.78 g/mol
Exact Mass1177.49
IUPAC Name4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
SMILESCC1(C)C2Cc3cnc(-c4[c-]cccc4)cc3C1C2.CC1(C)C2Cc3cnc(-c4ccccc4)cc3C1C2.CC1(C)C2Cc3cnc(Cl)cc3C1C2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C18H19N.C18H18N.C12H14ClN.C11H8N.C6H7BO2.Ir/c2*1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;1-12(2)8-3-7-6-14-11(13)5-9(7)10(12)4-8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-7(9)6-4-2-1-3-5-6;/h3-7,10-11,14,16H,8-9H2,1-2H3;3-6,10-11,14,16H,8-9H2,1-2H3;5-6,8,10H,3-4H2,1-2H3;1-6,8-9H;1-5,8-9H;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;
InChIKeyMJPJCTQFQPPAHR-UGKULDMGSA-N
XLogP14.00
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.78
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine with MolForge

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Related Compounds

Chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139099584
4-Tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)-2-[3-(3-chlorophenyl)phenyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[3-(3-chlorophenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
CID 141674139
1-Chloro-5,6,7,8-tetrahydroisoquinoline;iridium;1-(3-phenylbenzene-6-id-1-yl)-5,6,7,8-tetrahydroisoquinoline;(3-phenylphenyl)boronic acid;1-(3-phenylphenyl)-5,6,7,8-tetrahydroisoquinoline;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
CID 157060128
3-Chloro-5,6,7,8-tetrahydroisoquinoline;iridium;phenylboronic acid;3-phenyl-5,6,7,8-tetrahydroisoquinoline;3-phenyl-5,6,7,8-tetrahydroisoquinoline;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
CID 157135096
(4-Butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline
CID 158715608
(2-Boronophenyl)boronic acid;2-(3-bromophenyl)-4,5-dimethylpyridine;2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-[3-[2-[3-(5-propan-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]pyridine;2-[3-[2-[3-(4,5-dimethyl-2-pyridinyl)benzene-2-id-1-yl]phenyl]benzene-2-id-1-yl]-4,5-dimethylpyridine;platinum(2+)
CID 158759448
2-Chloro-5,6,7,8-tetrahydroquinoline;iridium;phenylboronic acid;2-phenyl-5,6,7,8-tetrahydroquinoline;2-phenyl-5,6,7,8-tetrahydroquinoline;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
CID 158945610
4-Chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
CID 159554956
(4-Butan-2-ylphenyl)boronic acid;1-(4-butan-2-ylphenyl)isoquinoline;1-chloroisoquinoline;methane
CID 159674159
4-Chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid
CID 159794990
1-Chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline
CID 159807986
1,3-Bis(4-pyridin-3-ylphenyl)isoquinoline;1,3-dichloroisoquinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 160240681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?
The IUPAC name of 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine (CID 159307469) is 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine is CC1(C)C2Cc3cnc(-c4[c-]cccc4)cc3C1C2.CC1(C)C2Cc3cnc(-c4ccccc4)cc3C1C2.CC1(C)C2Cc3cnc(Cl)cc3C1C2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?
The InChIKey is MJPJCTQFQPPAHR-UGKULDMGSA-N. The full InChI is InChI=1S/C18H19N.C18H18N.C12H14ClN.C11H8N.C6H7BO2.Ir/c2*1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;1-12(2)8-3-7-6-14-11(13)5-9(7)10(12)4-8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-7(9)6-4-2-1-3-5-6;/h3-7,10-11,14,16H,8-9H2,1-2H3;3-6,10-11,14,16H,8-9H2,1-2H3;5-6,8,10H,3-4H2,1-2H3;1-6,8-9H;1-5,8-9H;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;.
What are the key properties of 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?
4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine has a molecular weight of 1177.78 g/mol, XLogP of 14.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10,10-dimethyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;10,10-dimethyl-4-phenyl-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium;phenylboronic acid;2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 159307469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).