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

C56H54BClIrN4O2-2 — CID 157135096

IUPAC3-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
SMILESClc1cc2c(cn1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1cc2c(cn1)CCCC2.c1ccc(-c2cc3c(cn2)CCCC3)cc1
InChIInChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-5-7-3-1-2-4-8(7)6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-3,6-7,10-11H,4-5,8-9H2;1-3,6,10-11H,4-5,8-9H2;1-6,8-9H;5-6H,1-4H2;1-5,8-9H;/q;2*-1;;;/i;;1D,2D,3D,6D;;;
InChIKeyDHDIDIBIKPTSOR-RQPSBHLGSA-N
MW1057.58 g/mol
LogP11.58
Rot. Bonds4

About 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

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 (PubChem CID 157135096) has the molecular formula C56H54BClIrN4O2-2 and a molecular weight of 1057.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157135096
Molecular FormulaC56H54BClIrN4O2-2
Molecular Weight1057.58 g/mol
Exact Mass1057.39
IUPAC Name3-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
SMILESClc1cc2c(cn1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1cc2c(cn1)CCCC2.c1ccc(-c2cc3c(cn2)CCCC3)cc1
InChIInChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-5-7-3-1-2-4-8(7)6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-3,6-7,10-11H,4-5,8-9H2;1-3,6,10-11H,4-5,8-9H2;1-6,8-9H;5-6H,1-4H2;1-5,8-9H;/q;2*-1;;;/i;;1D,2D,3D,6D;;;
InChIKeyDHDIDIBIKPTSOR-RQPSBHLGSA-N
XLogP11.58
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.58
LogP ≤ 511.58
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 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 with MolForge

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Related Compounds

Bis[2-(4,6-diphenyl-2-pyridyl)pyridine-kappa^2^N,N]copper(I) perchlorate dichloromethane solvate
CID 139067355
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
5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 139182063
Benzene;1-[3-[3,5-di(isoquinolin-1-yl)benzene-4-id-1-yl]-5-isoquinolin-1-ylbenzene-6-id-1-yl]isoquinoline;bis(platinum(2+))
CID 21024830
Iridium;1-phenylisoquinoline;bis(1-phenylisoquinoline)
CID 57615520
2-(4-Ethenylbenzene-6-id-1-yl)pyridine;iridium(3+);bis(3-phenylisoquinoline)
CID 57648343
Iridium;bis(1-phenylisoquinoline);4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine
CID 57701505
Iridium(3+);bis(1-phenylisoquinoline);3-phenyl-2-phenylpyridine
CID 59773302
Iridium(3+);bis(1-phenylisoquinoline);5-phenyl-2-phenylpyridine
CID 59773307
Iridium(3+);bis(1-phenylisoquinoline);4-phenyl-2-phenylpyridine
CID 59773310
Iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine
CID 59773312
Iridium(3+);2-(2-methanidylphenyl)pyridine;bis(2-phenylpyridine)
CID 60115006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1cc2c(cn1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1cc2c(cn1)CCCC2.c1ccc(-c2cc3c(cn2)CCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is DHDIDIBIKPTSOR-RQPSBHLGSA-N. The full InChI is InChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-5-7-3-1-2-4-8(7)6-11-9;8-7(9)6-4-2-1-3-5-6;/h1-3,6-7,10-11H,4-5,8-9H2;1-3,6,10-11H,4-5,8-9H2;1-6,8-9H;5-6H,1-4H2;1-5,8-9H;/q;2*-1;;;/i;;1D,2D,3D,6D;;;.
What are the key properties of 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?
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 has a molecular weight of 1057.58 g/mol, XLogP of 11.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157135096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).