aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium

C63H60BBr3I7N6O2V — CID 157229002

IUPACaniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium
SMILESCC(I)(I)I.CI.Cc1cccc(Br)n1.Cc1cccnc1-c1cccc(Br)c1.Cc1cccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3ncccc3C)c2)c1.I[V](I)I.Nc1ccccc1.OB(O)c1cccc(Br)c1
InChIInChI=1S/C30H25N3.C12H10BrN.C6H6BBrO2.C6H6BrN.C6H7N.C2H3I3.CH3I.3HI.V/c1-22-10-8-18-31-29(22)24-12-6-16-27(20-24)33(26-14-4-3-5-15-26)28-17-7-13-25(21-28)30-23(2)11-9-19-32-30;1-9-4-3-7-14-12(9)10-5-2-6-11(13)8-10;8-6-3-1-2-5(4-6)7(9)10;1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-6;1-2(3,4)5;1-2;;;;/h3-21H,1-2H3;2-8H,1H3;1-4,9-10H;2-4H,1H3;1-5H,7H2;1H3;1H3;3*1H;/q;;;;;;;;;;+3/p-3
InChIKeyATWQUEMNYFGLJK-UHFFFAOYSA-K
MW2123.01 g/mol
LogP21.94
Rot. Bonds7

About aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium

aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium (PubChem CID 157229002) has the molecular formula C63H60BBr3I7N6O2V and a molecular weight of 2123.01 g/mol. Its IUPAC name is aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium.

Molecular Properties

Compound Nameaniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium
PubChem CID157229002
Molecular FormulaC63H60BBr3I7N6O2V
Molecular Weight2123.01 g/mol
Exact Mass2119.52
IUPAC Nameaniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium
SMILESCC(I)(I)I.CI.Cc1cccc(Br)n1.Cc1cccnc1-c1cccc(Br)c1.Cc1cccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3ncccc3C)c2)c1.I[V](I)I.Nc1ccccc1.OB(O)c1cccc(Br)c1
InChIInChI=1S/C30H25N3.C12H10BrN.C6H6BBrO2.C6H6BrN.C6H7N.C2H3I3.CH3I.3HI.V/c1-22-10-8-18-31-29(22)24-12-6-16-27(20-24)33(26-14-4-3-5-15-26)28-17-7-13-25(21-28)30-23(2)11-9-19-32-30;1-9-4-3-7-14-12(9)10-5-2-6-11(13)8-10;8-6-3-1-2-5(4-6)7(9)10;1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-6;1-2(3,4)5;1-2;;;;/h3-21H,1-2H3;2-8H,1H3;1-4,9-10H;2-4H,1H3;1-5H,7H2;1H3;1H3;3*1H;/q;;;;;;;;;;+3/p-3
InChIKeyATWQUEMNYFGLJK-UHFFFAOYSA-K
XLogP21.94
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002123.01
LogP ≤ 521.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium?
The IUPAC name of aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium (CID 157229002) is aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium.
What is the SMILES notation for aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium?
The canonical SMILES for aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium is CC(I)(I)I.CI.Cc1cccc(Br)n1.Cc1cccnc1-c1cccc(Br)c1.Cc1cccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3ncccc3C)c2)c1.I[V](I)I.Nc1ccccc1.OB(O)c1cccc(Br)c1.
What is the InChIKey of aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium?
The InChIKey is ATWQUEMNYFGLJK-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H25N3.C12H10BrN.C6H6BBrO2.C6H6BrN.C6H7N.C2H3I3.CH3I.3HI.V/c1-22-10-8-18-31-29(22)24-12-6-16-27(20-24)33(26-14-4-3-5-15-26)28-17-7-13-25(21-28)30-23(2)11-9-19-32-30;1-9-4-3-7-14-12(9)10-5-2-6-11(13)8-10;8-6-3-1-2-5(4-6)7(9)10;1-5-3-2-4-6(7)8-5;7-6-4-2-1-3-5-6;1-2(3,4)5;1-2;;;;/h3-21H,1-2H3;2-8H,1H3;1-4,9-10H;2-4H,1H3;1-5H,7H2;1H3;1H3;3*1H;/q;;;;;;;;;;+3/p-3.
What are the key properties of aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium?
aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium has a molecular weight of 2123.01 g/mol, XLogP of 21.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-bromo-6-methylpyridine;(3-bromophenyl)boronic acid;2-(3-bromophenyl)-3-methylpyridine;iodomethane;3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]-N-phenylaniline;1,1,1-triiodoethane;triiodovanadium is sourced from PubChem (CID 157229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).