[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

C70H83N7O2S4 — CID 169075387

IUPAC[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCCCCc1cc(-c2cc(SCCC(=O)NCCCC[N+]3=C(/C=C4/C(=O)C(/C=C5/N(CCCC)c6ccccc6C5(C)C)=C4C(=C=[N-])C#N)C(C)(C)c4ccccc43)c(-c3cc(CCCCCC)c(CC)s3)c3nsnc23)sc1CC
InChIInChI=1S/C70H83N7O2S4/c1-10-15-18-20-28-46-39-58(81-56(46)13-4)49-41-59(65(67-66(49)74-83-75-67)60-40-47(57(14-5)82-60)29-21-19-16-11-2)80-38-34-63(78)73-35-26-27-37-77-55-33-25-23-31-53(55)70(8,9)62(77)43-51-64(48(44-71)45-72)50(68(51)79)42-61-69(6,7)52-30-22-24-32-54(52)76(61)36-17-12-3/h22-25,30-33,39-43H,10-21,26-29,34-38H2,1-9H3,(H,73,78)
InChIKeyGZILGTWMGZXEFT-UHFFFAOYSA-N
MW1182.75 g/mol
LogP17.95
Rot. Bonds29

About [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 169075387) has the molecular formula C70H83N7O2S4 and a molecular weight of 1182.75 g/mol. Its IUPAC name is [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
PubChem CID169075387
Molecular FormulaC70H83N7O2S4
Molecular Weight1182.75 g/mol
Exact Mass1181.55
IUPAC Name[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCCCCc1cc(-c2cc(SCCC(=O)NCCCC[N+]3=C(/C=C4/C(=O)C(/C=C5/N(CCCC)c6ccccc6C5(C)C)=C4C(=C=[N-])C#N)C(C)(C)c4ccccc43)c(-c3cc(CCCCCC)c(CC)s3)c3nsnc23)sc1CC
InChIInChI=1S/C70H83N7O2S4/c1-10-15-18-20-28-46-39-58(81-56(46)13-4)49-41-59(65(67-66(49)74-83-75-67)60-40-47(57(14-5)82-60)29-21-19-16-11-2)80-38-34-63(78)73-35-26-27-37-77-55-33-25-23-31-53(55)70(8,9)62(77)43-51-64(48(44-71)45-72)50(68(51)79)42-61-69(6,7)52-30-22-24-32-54(52)76(61)36-17-12-3/h22-25,30-33,39-43H,10-21,26-29,34-38H2,1-9H3,(H,73,78)
InChIKeyGZILGTWMGZXEFT-UHFFFAOYSA-N
XLogP17.95
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.75
LogP ≤ 517.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide with MolForge

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Related Compounds

N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide
CID 169075320
[2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 169075331
[2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 59707509
[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 174055714
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
(E)-2-cyano-3-[5-[2-[(Z)-[3-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 139261532
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436

Frequently Asked Questions

What is the IUPAC name of [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (CID 169075387) is [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is CCCCCCc1cc(-c2cc(SCCC(=O)NCCCC[N+]3=C(/C=C4/C(=O)C(/C=C5/N(CCCC)c6ccccc6C5(C)C)=C4C(=C=[N-])C#N)C(C)(C)c4ccccc43)c(-c3cc(CCCCCC)c(CC)s3)c3nsnc23)sc1CC.
What is the InChIKey of [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The InChIKey is GZILGTWMGZXEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83N7O2S4/c1-10-15-18-20-28-46-39-58(81-56(46)13-4)49-41-59(65(67-66(49)74-83-75-67)60-40-47(57(14-5)82-60)29-21-19-16-11-2)80-38-34-63(78)73-35-26-27-37-77-55-33-25-23-31-53(55)70(8,9)62(77)43-51-64(48(44-71)45-72)50(68(51)79)42-61-69(6,7)52-30-22-24-32-54(52)76(61)36-17-12-3/h22-25,30-33,39-43H,10-21,26-29,34-38H2,1-9H3,(H,73,78).
What are the key properties of [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 1182.75 g/mol, XLogP of 17.95, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 169075387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).