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

C56H54BClIrN4O2-2 — CID 158945610

IUPAC2-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
SMILESClc1ccc2c(n1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccc2c(n1)CCCC2.c1ccc(-c2ccc3c(n2)CCCC3)cc1
InChIInChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)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;;;
InChIKeyHRAASBXJUVOJMK-RQPSBHLGSA-N
MW1057.58 g/mol
LogP11.58
Rot. Bonds4

About 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

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 (PubChem CID 158945610) has the molecular formula C56H54BClIrN4O2-2 and a molecular weight of 1057.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158945610
Molecular FormulaC56H54BClIrN4O2-2
Molecular Weight1057.58 g/mol
Exact Mass1057.39
IUPAC Name2-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
SMILESClc1ccc2c(n1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccc2c(n1)CCCC2.c1ccc(-c2ccc3c(n2)CCCC3)cc1
InChIInChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)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;;;
InChIKeyHRAASBXJUVOJMK-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 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 with MolForge

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Related Compounds

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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
Iridium;1-phenylisoquinoline;bis(1-phenylisoquinoline)
CID 57615520
Iridium;bis(1-phenylisoquinoline);4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine
CID 57701505
Iridium(3-);1-phenylisoquinoline;bis(1-phenylisoquinoline)
CID 140497386
2-[3-[3-[3,5-Bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline
CID 140587021
1-[3-[3-(3,5-Dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
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
2-Chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid
CID 157073492
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
1-Chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline
CID 157148190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c(n1)CCCC2.OB(O)c1ccccc1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccc2c(n1)CCCC2.c1ccc(-c2ccc3c(n2)CCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is HRAASBXJUVOJMK-RQPSBHLGSA-N. The full InChI is InChI=1S/C15H15N.C15H14N.C11H8N.C9H10ClN.C6H7BO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)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 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?
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 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 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 is sourced from PubChem (CID 158945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).