(4E)-2-[(E)-2-[4-[bis(7-hexyl-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

C74H84N2O4 — CID 139261511

IUPAC(4E)-2-[(E)-2-[4-[bis(7-hexyl-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)c4cc(CCCCCC)ccc4-5)c4ccc5c(c4)C(C)(C)c4cc(CCCCCC)ccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C74H84N2O4/c1-10-13-16-19-20-23-42-75-67-41-31-52(71(79)80)45-66(67)74(8,9)68(75)48-61-69(77)60(70(61)78)38-28-49-26-32-53(33-27-49)76(54-34-39-58-56-36-29-50(24-21-17-14-11-2)43-62(56)72(4,5)64(58)46-54)55-35-40-59-57-37-30-51(25-22-18-15-12-3)44-63(57)73(6,7)65(59)47-55/h26-41,43-48H,10-25,42H2,1-9H3,(H-,77,78,79,80)
InChIKeyCNUJMXFXOGRAGE-UHFFFAOYSA-N
MW1065.50 g/mol
LogP18.29
Rot. Bonds24

About (4E)-2-[(E)-2-[4-[bis(7-hexyl-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(7-hexyl-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 139261511) has the molecular formula C74H84N2O4 and a molecular weight of 1065.50 g/mol. Its IUPAC name is (4E)-2-[(E)-2-[4-[bis(7-hexyl-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(7-hexyl-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 CID139261511
Molecular FormulaC74H84N2O4
Molecular Weight1065.50 g/mol
Exact Mass1064.64
IUPAC Name(4E)-2-[(E)-2-[4-[bis(7-hexyl-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)c4cc(CCCCCC)ccc4-5)c4ccc5c(c4)C(C)(C)c4cc(CCCCCC)ccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C74H84N2O4/c1-10-13-16-19-20-23-42-75-67-41-31-52(71(79)80)45-66(67)74(8,9)68(75)48-61-69(77)60(70(61)78)38-28-49-26-32-53(33-27-49)76(54-34-39-58-56-36-29-50(24-21-17-14-11-2)43-62(56)72(4,5)64(58)46-54)55-35-40-59-57-37-30-51(25-22-18-15-12-3)44-63(57)73(6,7)65(59)47-55/h26-41,43-48H,10-25,42H2,1-9H3,(H-,77,78,79,80)
InChIKeyCNUJMXFXOGRAGE-UHFFFAOYSA-N
XLogP18.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.50
LogP ≤ 518.29
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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Related Compounds

(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
4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 58098601
4-[Bis(9,9-dimethyl-9H-fluoren-2-YL)amino]benzoic acid
CID 71378081
(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261493
(4E)-2-[1-butyl-2-[(E)-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 101860625
(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261489
(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261491
(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261495
(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261499
(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261505
(4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261517
(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261525

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-2-[4-[bis(7-hexyl-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(7-hexyl-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 139261511) is (4E)-2-[(E)-2-[4-[bis(7-hexyl-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(7-hexyl-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(7-hexyl-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)c4cc(CCCCCC)ccc4-5)c4ccc5c(c4)C(C)(C)c4cc(CCCCCC)ccc4-5)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-2-[4-[bis(7-hexyl-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 CNUJMXFXOGRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N2O4/c1-10-13-16-19-20-23-42-75-67-41-31-52(71(79)80)45-66(67)74(8,9)68(75)48-61-69(77)60(70(61)78)38-28-49-26-32-53(33-27-49)76(54-34-39-58-56-36-29-50(24-21-17-14-11-2)43-62(56)72(4,5)64(58)46-54)55-35-40-59-57-37-30-51(25-22-18-15-12-3)44-63(57)73(6,7)65(59)47-55/h26-41,43-48H,10-25,42H2,1-9H3,(H-,77,78,79,80).
What are the key properties of (4E)-2-[(E)-2-[4-[bis(7-hexyl-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(7-hexyl-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 1065.50 g/mol, XLogP of 18.29, 24 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(7-hexyl-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 139261511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).