methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate

C50H49Br2ClN2O2 — CID 142732605

IUPACmethyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate
SMILESCCN1/C(=C/C=C2\CC(c3ccc(C(=O)OC)cc3)CC(/C=C/C3N(CC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C50H49Br2ClN2O2/c1-8-54-41-22-14-32-28-37(51)18-20-39(32)45(41)49(3,4)43(54)24-16-34-26-36(30-10-12-31(13-11-30)48(56)57-7)27-35(47(34)53)17-25-44-50(5,6)46-40-21-19-38(52)29-33(40)15-23-42(46)55(44)9-2/h10-25,28-29,36,43H,8-9,26-27H2,1-7H3/b24-16+,35-17+,44-25+
InChIKeyGRELVTWQJKFNMJ-BYPDVWJUSA-N
MW905.21 g/mol
LogP14.05
Rot. Bonds7

About methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate

methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate (PubChem CID 142732605) has the molecular formula C50H49Br2ClN2O2 and a molecular weight of 905.21 g/mol. Its IUPAC name is methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate
PubChem CID142732605
Molecular FormulaC50H49Br2ClN2O2
Molecular Weight905.21 g/mol
Exact Mass902.18
IUPAC Namemethyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate
SMILESCCN1/C(=C/C=C2\CC(c3ccc(C(=O)OC)cc3)CC(/C=C/C3N(CC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C50H49Br2ClN2O2/c1-8-54-41-22-14-32-28-37(51)18-20-39(32)45(41)49(3,4)43(54)24-16-34-26-36(30-10-12-31(13-11-30)48(56)57-7)27-35(47(34)53)17-25-44-50(5,6)46-40-21-19-38(52)29-33(40)15-23-42(46)55(44)9-2/h10-25,28-29,36,43H,8-9,26-27H2,1-7H3/b24-16+,35-17+,44-25+
InChIKeyGRELVTWQJKFNMJ-BYPDVWJUSA-N
XLogP14.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.21
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate with MolForge

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Related Compounds

2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide
CID 58332517
(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide
CID 141491528
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfinobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopenten-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfinic acid
CID 166914829
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate
CID 175210432
methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide
CID 141491532
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 134941025
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58332459
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
CID 21365439

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate?
The IUPAC name of methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate (CID 142732605) is methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate is CCN1/C(=C/C=C2\CC(c3ccc(C(=O)OC)cc3)CC(/C=C/C3N(CC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21.
What is the InChIKey of methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate?
The InChIKey is GRELVTWQJKFNMJ-BYPDVWJUSA-N. The full InChI is InChI=1S/C50H49Br2ClN2O2/c1-8-54-41-22-14-32-28-37(51)18-20-39(32)45(41)49(3,4)43(54)24-16-34-26-36(30-10-12-31(13-11-30)48(56)57-7)27-35(47(34)53)17-25-44-50(5,6)46-40-21-19-38(52)29-33(40)15-23-42(46)55(44)9-2/h10-25,28-29,36,43H,8-9,26-27H2,1-7H3/b24-16+,35-17+,44-25+.
What are the key properties of methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate?
methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate has a molecular weight of 905.21 g/mol, XLogP of 14.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate is sourced from PubChem (CID 142732605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).