(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

C64H65N3O3S — CID 163774789

IUPAC(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
SMILESCCCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C64H65N3O3S/c1-5-7-9-11-13-15-17-39-65-54-26-19-22-45-21-18-24-50(60(45)54)56(65)41-52-62(68)53(64(70)63(52)69)42-57-51-25-20-23-49-48(35-36-55(61(49)51)66(57)40-16-14-12-10-8-6-2)58-37-38-59(71-58)67(46-31-27-43(3)28-32-46)47-33-29-44(4)30-34-47/h18-38,41-42H,5-17,39-40H2,1-4H3
InChIKeyMJLULWPEGUVWEP-UHFFFAOYSA-N
MW956.31 g/mol
LogP15.21
Rot. Bonds21

About (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

(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 (PubChem CID 163774789) has the molecular formula C64H65N3O3S and a molecular weight of 956.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163774789
Molecular FormulaC64H65N3O3S
Molecular Weight956.31 g/mol
Exact Mass955.47
IUPAC Name(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
SMILESCCCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C64H65N3O3S/c1-5-7-9-11-13-15-17-39-65-54-26-19-22-45-21-18-24-50(60(45)54)56(65)41-52-62(68)53(64(70)63(52)69)42-57-51-25-20-23-49-48(35-36-55(61(49)51)66(57)40-16-14-12-10-8-6-2)58-37-38-59(71-58)67(46-31-27-43(3)28-32-46)47-33-29-44(4)30-34-47/h18-38,41-42H,5-17,39-40H2,1-4H3
InChIKeyMJLULWPEGUVWEP-UHFFFAOYSA-N
XLogP15.21
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.31
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)c5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32.
What is the InChIKey of (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?
The InChIKey is MJLULWPEGUVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65N3O3S/c1-5-7-9-11-13-15-17-39-65-54-26-19-22-45-21-18-24-50(60(45)54)56(65)41-52-62(68)53(64(70)63(52)69)42-57-51-25-20-23-49-48(35-36-55(61(49)51)66(57)40-16-14-12-10-8-6-2)58-37-38-59(71-58)67(46-31-27-43(3)28-32-46)47-33-29-44(4)30-34-47/h18-38,41-42H,5-17,39-40H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 956.31 g/mol, XLogP of 15.21, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163774789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).