4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole

C94H89Br3F9I2N17O+2 — CID 157462683

IUPAC4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole
SMILESBrC1=CN=CC1.C.C1=NC(n2c3ccccc3c3ccccc32)=CC1.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(-n3cc[n+](C)c3)cc(C(F)(F)F)c2)c1.Cn1cnc(-n2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cc(-n2ccnc2)cc(-n2ccnc2)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1c[nH]cn1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C16H13N3.C16H12N2.C15H15F3N4.C13H9F3N4.C13H10.C7H3Br2F3.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-18-10-16(17-11-18)19-14-8-4-2-6-12(14)13-7-3-5-9-15(13)19;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18(14)16-10-5-11-17-16;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;14-13(15,16)10-5-11(19-3-1-17-8-19)7-12(6-10)20-4-2-18-9-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-5-1-4(7(10,11)12)2-6(9)3-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h2-11H,1H3;1-4,6-11H,5H2;3-11H,1-2H3;1-9H;1-8H,9H2;1-3H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q;;+2;;;;;;;;;
InChIKeyARPROKJFKILJTA-UHFFFAOYSA-N
MW2137.37 g/mol
LogP25.03
Rot. Bonds6

About 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole

4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole (PubChem CID 157462683) has the molecular formula C94H89Br3F9I2N17O+2 and a molecular weight of 2137.37 g/mol. Its IUPAC name is 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole.

Molecular Properties

Compound Name4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole
PubChem CID157462683
Molecular FormulaC94H89Br3F9I2N17O+2
Molecular Weight2137.37 g/mol
Exact Mass2133.29
IUPAC Name4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole
SMILESBrC1=CN=CC1.C.C1=NC(n2c3ccccc3c3ccccc32)=CC1.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(-n3cc[n+](C)c3)cc(C(F)(F)F)c2)c1.Cn1cnc(-n2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cc(-n2ccnc2)cc(-n2ccnc2)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1c[nH]cn1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C16H13N3.C16H12N2.C15H15F3N4.C13H9F3N4.C13H10.C7H3Br2F3.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-18-10-16(17-11-18)19-14-8-4-2-6-12(14)13-7-3-5-9-15(13)19;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18(14)16-10-5-11-17-16;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;14-13(15,16)10-5-11(19-3-1-17-8-19)7-12(6-10)20-4-2-18-9-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-5-1-4(7(10,11)12)2-6(9)3-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h2-11H,1H3;1-4,6-11H,5H2;3-11H,1-2H3;1-9H;1-8H,9H2;1-3H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q;;+2;;;;;;;;;
InChIKeyARPROKJFKILJTA-UHFFFAOYSA-N
XLogP25.03
TPSA154.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002137.37
LogP ≤ 525.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole?
The IUPAC name of 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole (CID 157462683) is 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole.
What is the SMILES notation for 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole?
The canonical SMILES for 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole is BrC1=CN=CC1.C.C1=NC(n2c3ccccc3c3ccccc32)=CC1.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(-n3cc[n+](C)c3)cc(C(F)(F)F)c2)c1.Cn1cnc(-n2c3ccccc3c3ccccc32)c1.FC(F)(F)c1cc(-n2ccnc2)cc(-n2ccnc2)c1.FC(F)(F)c1cc(Br)cc(Br)c1.c1c[nH]cn1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole?
The InChIKey is ARPROKJFKILJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3.C16H12N2.C15H15F3N4.C13H9F3N4.C13H10.C7H3Br2F3.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-18-10-16(17-11-18)19-14-8-4-2-6-12(14)13-7-3-5-9-15(13)19;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18(14)16-10-5-11-17-16;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;14-13(15,16)10-5-11(19-3-1-17-8-19)7-12(6-10)20-4-2-18-9-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-5-1-4(7(10,11)12)2-6(9)3-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h2-11H,1H3;1-4,6-11H,5H2;3-11H,1-2H3;1-9H;1-8H,9H2;1-3H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q;;+2;;;;;;;;;.
What are the key properties of 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole?
4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole has a molecular weight of 2137.37 g/mol, XLogP of 25.03, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole is sourced from PubChem (CID 157462683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).