1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper

C36H29Br2Cl4Cu2F3N2O — CID 158412814

IUPAC1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.Cc1cc(C2CC(C)(c3cc(Cl)cc(Cl)c3)C=N2)ccc1Br.O=[Cu].[C-]#[N+]Cc1ccc(Br)c(C)c1.[Cu]
InChIInChI=1S/C18H16BrCl2N.C9H8BrN.C9H5Cl2F3.2Cu.O/c1-11-5-12(3-4-16(11)19)17-9-18(2,10-22-17)13-6-14(20)8-15(21)7-13;1-7-5-8(6-11-2)3-4-9(7)10;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;/h3-8,10,17H,9H2,1-2H3;3-5H,6H2,1H3;2-4H,1H2;;;
InChIKeyPOTOBRXNNZCTDU-UHFFFAOYSA-N
MW991.35 g/mol
LogP14.16
Rot. Bonds4

About 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper

1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper (PubChem CID 158412814) has the molecular formula C36H29Br2Cl4Cu2F3N2O and a molecular weight of 991.35 g/mol. Its IUPAC name is 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper.

Molecular Properties

Compound Name1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper
PubChem CID158412814
Molecular FormulaC36H29Br2Cl4Cu2F3N2O
Molecular Weight991.35 g/mol
Exact Mass985.79
IUPAC Name1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.Cc1cc(C2CC(C)(c3cc(Cl)cc(Cl)c3)C=N2)ccc1Br.O=[Cu].[C-]#[N+]Cc1ccc(Br)c(C)c1.[Cu]
InChIInChI=1S/C18H16BrCl2N.C9H8BrN.C9H5Cl2F3.2Cu.O/c1-11-5-12(3-4-16(11)19)17-9-18(2,10-22-17)13-6-14(20)8-15(21)7-13;1-7-5-8(6-11-2)3-4-9(7)10;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;/h3-8,10,17H,9H2,1-2H3;3-5H,6H2,1H3;2-4H,1H2;;;
InChIKeyPOTOBRXNNZCTDU-UHFFFAOYSA-N
XLogP14.16
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.35
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper?
The IUPAC name of 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper (CID 158412814) is 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper.
What is the SMILES notation for 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper?
The canonical SMILES for 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper is C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.Cc1cc(C2CC(C)(c3cc(Cl)cc(Cl)c3)C=N2)ccc1Br.O=[Cu].[C-]#[N+]Cc1ccc(Br)c(C)c1.[Cu].
What is the InChIKey of 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper?
The InChIKey is POTOBRXNNZCTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N.C9H8BrN.C9H5Cl2F3.2Cu.O/c1-11-5-12(3-4-16(11)19)17-9-18(2,10-22-17)13-6-14(20)8-15(21)7-13;1-7-5-8(6-11-2)3-4-9(7)10;1-5(9(12,13)14)6-2-7(10)4-8(11)3-6;;;/h3-8,10,17H,9H2,1-2H3;3-5H,6H2,1H3;2-4H,1H2;;;.
What are the key properties of 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper?
1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper has a molecular weight of 991.35 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(isocyanomethyl)-2-methylbenzene;2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-methyl-2,3-dihydropyrrole;copper;1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;oxocopper is sourced from PubChem (CID 158412814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).