2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

C62H55N3O2S — CID 162781829

IUPAC2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(/C(C)=c3\c4cccc5cccc(c54)n3Cc3ccccc3)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23
InChIInChI=1S/C62H55N3O2S/c1-5-6-7-8-9-13-37-63-53-34-33-47(55-35-36-56(68-55)65(45-29-25-40(2)26-30-45)46-31-27-41(3)28-32-46)48-21-16-22-49(59(48)53)54(63)38-51-61(66)57(62(51)67)42(4)60-50-23-14-19-44-20-15-24-52(58(44)50)64(60)39-43-17-11-10-12-18-43/h10-12,14-36,38H,5-9,13,37,39H2,1-4H3
InChIKeyLCGJNANKVBXKKK-UHFFFAOYSA-N
MW906.21 g/mol
LogP14.33
Rot. Bonds15

About 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 162781829) has the molecular formula C62H55N3O2S and a molecular weight of 906.21 g/mol. Its IUPAC name is 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID162781829
Molecular FormulaC62H55N3O2S
Molecular Weight906.21 g/mol
Exact Mass905.40
IUPAC Name2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(/C(C)=c3\c4cccc5cccc(c54)n3Cc3ccccc3)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23
InChIInChI=1S/C62H55N3O2S/c1-5-6-7-8-9-13-37-63-53-34-33-47(55-35-36-56(68-55)65(45-29-25-40(2)26-30-45)46-31-27-41(3)28-32-46)48-21-16-22-49(59(48)53)54(63)38-51-61(66)57(62(51)67)42(4)60-50-23-14-19-44-20-15-24-52(58(44)50)64(60)39-43-17-11-10-12-18-43/h10-12,14-36,38H,5-9,13,37,39H2,1-4H3
InChIKeyLCGJNANKVBXKKK-UHFFFAOYSA-N
XLogP14.33
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.21
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-oxocyclobuten-1-olate
CID 59449435
(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate
CID 140909501
(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 162781793
4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(1E)-1-(1-octylbenzo[cd]indol-2-ylidene)ethyl]-3-oxocyclobuten-1-olate
CID 162781807
(5Z)-2-[(E)-1H-benzo[cd]indol-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate
CID 162781819
(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate
CID 162781821
(5Z)-2-[(E)-1H-benzo[cd]indol-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;octane
CID 163451286
2-[1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 163734279
(5Z)-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-2-[(E)-(1-nonylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 163774789
(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide
CID 163833199
(5Z)-4-hydroxy-5-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-13-(2-methylnonan-2-yl)-10-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaenyl]methylidene]-3-[(E)-(1-methyl-1-nonylbenzo[cd]indol-1-ium-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 164111646
(4E)-2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-3-hydroxy-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]benzo[cd]indol-2-yl]methylidene]cyclobut-2-en-1-one
CID 166919705

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (CID 162781829) is 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is CCCCCCCC[N+]1=C(C=C2C(=O)C(/C(C)=c3\c4cccc5cccc(c54)n3Cc3ccccc3)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.
What is the InChIKey of 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is LCGJNANKVBXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55N3O2S/c1-5-6-7-8-9-13-37-63-53-34-33-47(55-35-36-56(68-55)65(45-29-25-40(2)26-30-45)46-31-27-41(3)28-32-46)48-21-16-22-49(59(48)53)54(63)38-51-61(66)57(62(51)67)42(4)60-50-23-14-19-44-20-15-24-52(58(44)50)64(60)39-43-17-11-10-12-18-43/h10-12,14-36,38H,5-9,13,37,39H2,1-4H3.
What are the key properties of 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 906.21 g/mol, XLogP of 14.33, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162781829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).