2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C108H86BBr3N20O14 — CID 158470641

IUPAC2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESBrCCc1ccccc1.COc1ccc(Cn2nc(Br)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2ncc3c4c(cnc32)C(=O)NC4=O)cc1.O=C1c2cnc3[nH]ncc3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(-c4ccccc4)c3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(Br)c3c2C(=O)N1CCc1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C24H19BrN4O3.C22H16N4O2.C16H11BrN4O2.C16H12N4O3.C16H12N4O2.C8H9Br.C6H7BO2/c1-32-17-9-7-16(8-10-17)14-29-22-20(21(25)27-29)19-18(13-26-22)23(30)28(24(19)31)12-11-15-5-3-2-4-6-15;27-21-16-13-23-20-18(19(24-25-20)15-9-5-2-6-10-15)17(16)22(28)26(21)12-11-14-7-3-1-4-8-14;17-13-12-11-10(8-18-14(12)20-19-13)15(22)21(16(11)23)7-6-9-4-2-1-3-5-9;1-23-10-4-2-9(3-5-10)8-20-14-11(7-18-20)13-12(6-17-14)15(21)19-16(13)22;21-15-12-8-17-14-11(9-18-19-14)13(12)16(22)20(15)7-6-10-4-2-1-3-5-10;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h2-10,13H,11-12,14H2,1H3;1-10,13H,11-12H2,(H,23,24,25);1-5,8H,6-7H2,(H,18,19,20);2-7H,8H2,1H3,(H,19,21,22);1-5,8-9H,6-7H2,(H,17,18,19);1-5H,6-7H2;1-5,8-9H
InChIKeyHGHOOAFNSWDVRG-UHFFFAOYSA-N
MW2138.53 g/mol
LogP15.27
Rot. Bonds22

About 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 158470641) has the molecular formula C108H86BBr3N20O14 and a molecular weight of 2138.53 g/mol. Its IUPAC name is 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID158470641
Molecular FormulaC108H86BBr3N20O14
Molecular Weight2138.53 g/mol
Exact Mass2134.43
IUPAC Name2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESBrCCc1ccccc1.COc1ccc(Cn2nc(Br)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2ncc3c4c(cnc32)C(=O)NC4=O)cc1.O=C1c2cnc3[nH]ncc3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(-c4ccccc4)c3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(Br)c3c2C(=O)N1CCc1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C24H19BrN4O3.C22H16N4O2.C16H11BrN4O2.C16H12N4O3.C16H12N4O2.C8H9Br.C6H7BO2/c1-32-17-9-7-16(8-10-17)14-29-22-20(21(25)27-29)19-18(13-26-22)23(30)28(24(19)31)12-11-15-5-3-2-4-6-15;27-21-16-13-23-20-18(19(24-25-20)15-9-5-2-6-10-15)17(16)22(28)26(21)12-11-14-7-3-1-4-8-14;17-13-12-11-10(8-18-14(12)20-19-13)15(22)21(16(11)23)7-6-9-4-2-1-3-5-9;1-23-10-4-2-9(3-5-10)8-20-14-11(7-18-20)13-12(6-17-14)15(21)19-16(13)22;21-15-12-8-17-14-11(9-18-19-14)13(12)16(22)20(15)7-6-10-4-2-1-3-5-10;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h2-10,13H,11-12,14H2,1H3;1-10,13H,11-12H2,(H,23,24,25);1-5,8H,6-7H2,(H,18,19,20);2-7H,8H2,1H3,(H,19,21,22);1-5,8-9H,6-7H2,(H,17,18,19);1-5H,6-7H2;1-5,8-9H
InChIKeyHGHOOAFNSWDVRG-UHFFFAOYSA-N
XLogP15.27
TPSA440.74 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.53
LogP ≤ 515.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

3-bromo-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;5-bromo-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;5-bromo-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-one;2-[4-[3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-(5-ethoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 160501841
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 157133392
3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 157438712
2-[(4-Methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride
CID 158250632
(2S,5R)-5-[[4-[4-(bromomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;(2S,5R)-5-[[4-[3-fluoro-4-[(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N,2-trimethylpiperidine-1-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
CID 158759774
2-[[5-bromo-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;ethyl 5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carboxylate;5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid;[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 159873579
3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
CID 159941212
5-bromo-1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridine;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone;methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;methyl 3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate
CID 160150390
tert-butyl 1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxylate;tert-butyl 1-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxylate;tert-butyl 3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxylate;2-chloro-2-phenylacetyl chloride;2-chloro-2-phenyl-1-(1-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;1-phenyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;chloride
CID 160171838
3-Bromo-5-(4-ethylphenyl)pyrazolo[1,5-a]pyrimidine;5-bromopyrazolo[1,5-a]pyrimidine;tetrakis(carbon dioxide);[4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl] formate;(4-ethylphenyl)boronic acid;5-(4-ethylphenyl)pyrazolo[1,5-a]pyrimidine;4-[5-(4-ethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile;(4-isocyanophenyl)boronic acid;4-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
CID 160231874
1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-phenyl-2-piperazin-1-ylethanone;1-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-phenylethanone;[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)methanone;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridine;1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;6-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-7H-purin-2-amine
CID 160463679
5-bromo-3-iodo-1-(2-methoxyethoxymethyl)pyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;5-bromo-1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 160544980

Frequently Asked Questions

What is the IUPAC name of 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 158470641) is 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is BrCCc1ccccc1.COc1ccc(Cn2nc(Br)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2ncc3c4c(cnc32)C(=O)NC4=O)cc1.O=C1c2cnc3[nH]ncc3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(-c4ccccc4)c3c2C(=O)N1CCc1ccccc1.O=C1c2cnc3n[nH]c(Br)c3c2C(=O)N1CCc1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is HGHOOAFNSWDVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O3.C22H16N4O2.C16H11BrN4O2.C16H12N4O3.C16H12N4O2.C8H9Br.C6H7BO2/c1-32-17-9-7-16(8-10-17)14-29-22-20(21(25)27-29)19-18(13-26-22)23(30)28(24(19)31)12-11-15-5-3-2-4-6-15;27-21-16-13-23-20-18(19(24-25-20)15-9-5-2-6-10-15)17(16)22(28)26(21)12-11-14-7-3-1-4-8-14;17-13-12-11-10(8-18-14(12)20-19-13)15(22)21(16(11)23)7-6-9-4-2-1-3-5-9;1-23-10-4-2-9(3-5-10)8-20-14-11(7-18-20)13-12(6-17-14)15(21)19-16(13)22;21-15-12-8-17-14-11(9-18-19-14)13(12)16(22)20(15)7-6-10-4-2-1-3-5-10;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h2-10,13H,11-12,14H2,1H3;1-10,13H,11-12H2,(H,23,24,25);1-5,8H,6-7H2,(H,18,19,20);2-7H,8H2,1H3,(H,19,21,22);1-5,8-9H,6-7H2,(H,17,18,19);1-5H,6-7H2;1-5,8-9H.
What are the key properties of 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 2138.53 g/mol, XLogP of 15.27, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 158470641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).