1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline

C59H58BBr2ClIN3O2 — CID 157344815

IUPAC1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline
SMILESBrc1cccc(-c2cc3c(cn2)CCCC3)c1.Brc1cccc(I)c1.Cc1ccccc1-c1cccc(-c2cc3c(cn2)CCCC3)c1.Cc1ccccc1B(O)O.Clc1cc2c(cn1)CCCC2
InChIInChI=1S/C22H21N.C15H14BrN.C9H10ClN.C7H9BO2.C6H4BrI/c1-16-7-2-5-12-21(16)18-10-6-11-19(13-18)22-14-17-8-3-4-9-20(17)15-23-22;16-14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-17-15;10-9-5-7-3-1-2-4-8(7)6-11-9;1-6-4-2-3-5-7(6)8(9)10;7-5-2-1-3-6(8)4-5/h2,5-7,10-15H,3-4,8-9H2,1H3;3,6-10H,1-2,4-5H2;5-6H,1-4H2;2-5,9-10H,1H3;1-4H
InChIKeyBGVFFCKRWXCGSL-UHFFFAOYSA-N
MW1174.11 g/mol
LogP15.34
Rot. Bonds4

About 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline

1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 157344815) has the molecular formula C59H58BBr2ClIN3O2 and a molecular weight of 1174.11 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline
PubChem CID157344815
Molecular FormulaC59H58BBr2ClIN3O2
Molecular Weight1174.11 g/mol
Exact Mass1171.17
IUPAC Name1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline
SMILESBrc1cccc(-c2cc3c(cn2)CCCC3)c1.Brc1cccc(I)c1.Cc1ccccc1-c1cccc(-c2cc3c(cn2)CCCC3)c1.Cc1ccccc1B(O)O.Clc1cc2c(cn1)CCCC2
InChIInChI=1S/C22H21N.C15H14BrN.C9H10ClN.C7H9BO2.C6H4BrI/c1-16-7-2-5-12-21(16)18-10-6-11-19(13-18)22-14-17-8-3-4-9-20(17)15-23-22;16-14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-17-15;10-9-5-7-3-1-2-4-8(7)6-11-9;1-6-4-2-3-5-7(6)8(9)10;7-5-2-1-3-6(8)4-5/h2,5-7,10-15H,3-4,8-9H2,1H3;3,6-10H,1-2,4-5H2;5-6H,1-4H2;2-5,9-10H,1H3;1-4H
InChIKeyBGVFFCKRWXCGSL-UHFFFAOYSA-N
XLogP15.34
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.11
LogP ≤ 515.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline with MolForge

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Related Compounds

(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
2-Bromo-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-fluoro-4-propan-2-ylbenzene;1-chloro-3-fluoro-5-propan-2-ylbenzene;2-chloro-4-fluoro-1-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;cumene;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 157447750
5-[2-[3,5-Bis[2-[6-(3-bromo-4-fluorophenyl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-(3-bromo-4-fluorophenyl)pyridine
CID 140838547
5-[2-[3-Bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine
CID 139352190
Benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane
CID 145132481
2-(3-Bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
CID 157063490
1-Chloroisoquinoline;methane;phenylboronic acid;1-phenylisoquinoline
CID 157148190
9-Bromo-10-(4-chlorophenyl)phenanthrene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;(4-pyridin-2-ylphenyl)boronic acid
CID 157235584
(2-Boronophenyl)boronic acid;2-bromo-4-iodopyridine;2-(3-bromophenyl)-4-(2-methylprop-1-enyl)pyridine;2-chloro-4-(2-methylprop-1-enyl)pyridine;4-(2-methylprop-1-enyl)-2-[3-[2-[3-[4-(2-methylprop-1-enyl)-2-pyridinyl]phenyl]phenyl]phenyl]pyridine;4-(2-methylpropyl)-2-[3-[2-[3-[4-(2-methylpropyl)-2-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 157325910
(2-Bromophenyl)boronic acid;1-(2-bromophenyl)isoquinoline;1-chloroisoquinoline
CID 157406022
5-Bromo-2-phenylpyridine;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-phenylpyridine
CID 157430511
(3-Bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
CID 157431624

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline (CID 157344815) is 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline is Brc1cccc(-c2cc3c(cn2)CCCC3)c1.Brc1cccc(I)c1.Cc1ccccc1-c1cccc(-c2cc3c(cn2)CCCC3)c1.Cc1ccccc1B(O)O.Clc1cc2c(cn1)CCCC2.
What is the InChIKey of 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is BGVFFCKRWXCGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N.C15H14BrN.C9H10ClN.C7H9BO2.C6H4BrI/c1-16-7-2-5-12-21(16)18-10-6-11-19(13-18)22-14-17-8-3-4-9-20(17)15-23-22;16-14-7-3-6-12(8-14)15-9-11-4-1-2-5-13(11)10-17-15;10-9-5-7-3-1-2-4-8(7)6-11-9;1-6-4-2-3-5-7(6)8(9)10;7-5-2-1-3-6(8)4-5/h2,5-7,10-15H,3-4,8-9H2,1H3;3,6-10H,1-2,4-5H2;5-6H,1-4H2;2-5,9-10H,1H3;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline?
1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 1174.11 g/mol, XLogP of 15.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;3-(3-bromophenyl)-5,6,7,8-tetrahydroisoquinoline;3-chloro-5,6,7,8-tetrahydroisoquinoline;(2-methylphenyl)boronic acid;3-[3-(2-methylphenyl)phenyl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 157344815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).