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

C51H63N3O6S2 — CID 166914829

IUPAC4-[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
SMILESCN(C(=O)OC(C)(C)C)C1=C(/C=C/C2N(CCCCS(=O)O)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H63N3O6S2/c1-49(2,3)60-48(55)52(8)47-37(25-29-43-50(4,5)45-39-19-11-9-17-35(39)23-27-41(45)53(43)31-13-15-33-61(56)57)21-22-38(47)26-30-44-51(6,7)46-40-20-12-10-18-36(40)24-28-42(46)54(44)32-14-16-34-62(58)59/h9-12,17-20,23-30,43H,13-16,21-22,31-34H2,1-8H3,(H,56,57)(H,58,59)/b29-25+,38-26+,44-30+
InChIKeyLLMIMOZFBFPCCW-AOFGUKMKSA-N
MW878.21 g/mol
LogP11.54
Rot. Bonds14

About 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

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 (PubChem CID 166914829) has the molecular formula C51H63N3O6S2 and a molecular weight of 878.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166914829
Molecular FormulaC51H63N3O6S2
Molecular Weight878.21 g/mol
Exact Mass877.42
IUPAC Name4-[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
SMILESCN(C(=O)OC(C)(C)C)C1=C(/C=C/C2N(CCCCS(=O)O)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H63N3O6S2/c1-49(2,3)60-48(55)52(8)47-37(25-29-43-50(4,5)45-39-19-11-9-17-35(39)23-27-41(45)53(43)31-13-15-33-61(56)57)21-22-38(47)26-30-44-51(6,7)46-40-20-12-10-18-36(40)24-28-42(46)54(44)32-14-16-34-62(58)59/h9-12,17-20,23-30,43H,13-16,21-22,31-34H2,1-8H3,(H,56,57)(H,58,59)/b29-25+,38-26+,44-30+
InChIKeyLLMIMOZFBFPCCW-AOFGUKMKSA-N
XLogP11.54
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.21
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[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-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
CID 143824222
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 121308935
tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate
CID 72538736
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 164820152
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
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
(2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1-dimethyl-7-oxidoperoxysulfanyl-2,3-dihydrobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate
CID 58798238
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)C1=C(/C=C/C2N(CCCCS(=O)O)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 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?
The InChIKey is LLMIMOZFBFPCCW-AOFGUKMKSA-N. The full InChI is InChI=1S/C51H63N3O6S2/c1-49(2,3)60-48(55)52(8)47-37(25-29-43-50(4,5)45-39-19-11-9-17-35(39)23-27-41(45)53(43)31-13-15-33-61(56)57)21-22-38(47)26-30-44-51(6,7)46-40-20-12-10-18-36(40)24-28-42(46)54(44)32-14-16-34-62(58)59/h9-12,17-20,23-30,43H,13-16,21-22,31-34H2,1-8H3,(H,56,57)(H,58,59)/b29-25+,38-26+,44-30+.
What are the key properties of 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?
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 has a molecular weight of 878.21 g/mol, XLogP of 11.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166914829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).