(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C62H60N2O4 — CID 58098598

IUPAC(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C62H60N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38H,8-12,17,34H2,1-7H3,(H-,65,66,67,68)
InChIKeyYXKRRHOHIPZNRJ-UHFFFAOYSA-N
MW897.17 g/mol
LogP14.04
Rot. Bonds14

About (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 58098598) has the molecular formula C62H60N2O4 and a molecular weight of 897.17 g/mol. Its IUPAC name is (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID58098598
Molecular FormulaC62H60N2O4
Molecular Weight897.17 g/mol
Exact Mass896.46
IUPAC Name(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C62H60N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38H,8-12,17,34H2,1-7H3,(H-,65,66,67,68)
InChIKeyYXKRRHOHIPZNRJ-UHFFFAOYSA-N
XLogP14.04
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.17
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 58098598) is (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCCCC[N+]1=C(/C=C2/C(=O)C(/C=C/c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is YXKRRHOHIPZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38H,8-12,17,34H2,1-7H3,(H-,65,66,67,68).
What are the key properties of (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 897.17 g/mol, XLogP of 14.04, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58098598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).