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

C63H65N3O2S — CID 162781807

IUPAC4-[[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
SMILESCCCCCCCCn1/c(=C(\C)C2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C63H65N3O2S/c1-6-8-10-12-14-16-39-64-54-36-35-48(56-37-38-57(69-56)66(46-31-27-42(3)28-32-46)47-33-29-43(4)30-34-47)49-23-20-24-50(60(49)54)55(64)41-52-62(67)58(63(52)68)44(5)61-51-25-18-21-45-22-19-26-53(59(45)51)65(61)40-17-15-13-11-9-7-2/h18-38,41H,6-17,39-40H2,1-5H3
InChIKeyVWDRCGONTMFCPH-UHFFFAOYSA-N
MW928.30 g/mol
LogP15.64
Rot. Bonds20

About 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

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 (PubChem CID 162781807) has the molecular formula C63H65N3O2S and a molecular weight of 928.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID162781807
Molecular FormulaC63H65N3O2S
Molecular Weight928.30 g/mol
Exact Mass927.48
IUPAC Name4-[[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
SMILESCCCCCCCCn1/c(=C(\C)C2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C63H65N3O2S/c1-6-8-10-12-14-16-39-64-54-36-35-48(56-37-38-57(69-56)66(46-31-27-42(3)28-32-46)47-33-29-43(4)30-34-47)49-23-20-24-50(60(49)54)55(64)41-52-62(67)58(63(52)68)44(5)61-51-25-18-21-45-22-19-26-53(59(45)51)65(61)40-17-15-13-11-9-7-2/h18-38,41H,6-17,39-40H2,1-5H3
InChIKeyVWDRCGONTMFCPH-UHFFFAOYSA-N
XLogP15.64
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.30
LogP ≤ 515.64
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCn1/c(=C(\C)C2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C2=O)c2cccc3cccc1c32.
What is the InChIKey of 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?
The InChIKey is VWDRCGONTMFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65N3O2S/c1-6-8-10-12-14-16-39-64-54-36-35-48(56-37-38-57(69-56)66(46-31-27-42(3)28-32-46)47-33-29-43(4)30-34-47)49-23-20-24-50(60(49)54)55(64)41-52-62(67)58(63(52)68)44(5)61-51-25-18-21-45-22-19-26-53(59(45)51)65(61)40-17-15-13-11-9-7-2/h18-38,41H,6-17,39-40H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 928.30 g/mol, XLogP of 15.64, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162781807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).