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

C62H55N3O2S — CID 163734279

IUPAC2-[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)=c3c4cccc5cccc(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-[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-[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 163734279) has the molecular formula C62H55N3O2S and a molecular weight of 906.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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 CID163734279
Molecular FormulaC62H55N3O2S
Molecular Weight906.21 g/mol
Exact Mass905.40
IUPAC Name2-[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)=c3c4cccc5cccc(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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC[N+]1=C(C=C2C(=O)C(C(C)=c3c4cccc5cccc(c54)n3Cc3ccccc3)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.
What is the InChIKey of 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?
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-[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-[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-[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 163734279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).