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

C74H66BClIrN4O2-2 — CID 157060128

IUPAC1-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
SMILESClc1nccc2c1CCCC2.OB(O)c1cccc(-c2ccccc2)c1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nccc2c1CCCC2.c1ccc(-c2cccc(-c3nccc4c3CCCC4)c2)cc1
InChIInChI=1S/C21H19N.C21H18N.C12H11BO2.C11H8N.C9H10ClN.Ir/c2*1-2-7-16(8-3-1)18-10-6-11-19(15-18)21-20-12-5-4-9-17(20)13-14-22-21;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-3,6-8,10-11,13-15H,4-5,9,12H2;1-3,6-8,10,13-15H,4-5,9,12H2;1-9,14-15H;1-6,8-9H;5-6H,1-4H2;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;
InChIKeySRCPTVHADDMXRE-UGKULDMGSA-N
MW1285.87 g/mol
LogP16.58
Rot. Bonds7

About 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

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 (PubChem CID 157060128) has the molecular formula C74H66BClIrN4O2-2 and a molecular weight of 1285.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157060128
Molecular FormulaC74H66BClIrN4O2-2
Molecular Weight1285.87 g/mol
Exact Mass1285.49
IUPAC Name1-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
SMILESClc1nccc2c1CCCC2.OB(O)c1cccc(-c2ccccc2)c1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nccc2c1CCCC2.c1ccc(-c2cccc(-c3nccc4c3CCCC4)c2)cc1
InChIInChI=1S/C21H19N.C21H18N.C12H11BO2.C11H8N.C9H10ClN.Ir/c2*1-2-7-16(8-3-1)18-10-6-11-19(15-18)21-20-12-5-4-9-17(20)13-14-22-21;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-3,6-8,10-11,13-15H,4-5,9,12H2;1-3,6-8,10,13-15H,4-5,9,12H2;1-9,14-15H;1-6,8-9H;5-6H,1-4H2;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;
InChIKeySRCPTVHADDMXRE-UGKULDMGSA-N
XLogP16.58
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.87
LogP ≤ 516.58
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 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 with MolForge

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Related Compounds

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4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline;4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylphenyl)phenyl]aniline;iridium;2-phenylpyridine
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Bis(4-[3,5-bis(4-methylphenyl)phenyl]-2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine);4-[3,5-bis(4-methylphenyl)phenyl]-2-[5-[3,5-bis(4-methylphenyl)phenyl]-2-methanidylphenyl]pyridine;iridium(3+)
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2-[3-(3-Ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine
CID 59800864
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2-[4-[2-[3-Chloro-5-[5-[6-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinoline
CID 126638747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1nccc2c1CCCC2.OB(O)c1cccc(-c2ccccc2)c1.[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1[2H].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nccc2c1CCCC2.c1ccc(-c2cccc(-c3nccc4c3CCCC4)c2)cc1.
What is the InChIKey of 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?
The InChIKey is SRCPTVHADDMXRE-UGKULDMGSA-N. The full InChI is InChI=1S/C21H19N.C21H18N.C12H11BO2.C11H8N.C9H10ClN.Ir/c2*1-2-7-16(8-3-1)18-10-6-11-19(15-18)21-20-12-5-4-9-17(20)13-14-22-21;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-3,6-8,10-11,13-15H,4-5,9,12H2;1-3,6-8,10,13-15H,4-5,9,12H2;1-9,14-15H;1-6,8-9H;5-6H,1-4H2;/q;-1;;-1;;/i;;;1D,2D,3D,6D;;.
What are the key properties of 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?
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 has a molecular weight of 1285.87 g/mol, XLogP of 16.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157060128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).