(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

C52H62N4O4 — CID 132511772

IUPAC(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(C2=C(O)/C(=C/C3=Nc4ccc5c(c4C3(C)C)N=C(/C=C3/C(=O)C(c4ccc(N(CCCC)CCCC)cc4)=C3O)C5(C)C)C2=O)cc1
InChIInChI=1S/C52H62N4O4/c1-9-13-27-55(28-14-10-2)35-21-17-33(18-22-35)43-47(57)37(48(43)58)31-41-51(5,6)39-25-26-40-45(46(39)54-41)52(7,8)42(53-40)32-38-49(59)44(50(38)60)34-19-23-36(24-20-34)56(29-15-11-3)30-16-12-4/h17-26,31-32,57,59H,9-16,27-30H2,1-8H3/b37-31+,38-32-
InChIKeyDNQZKLGVJBGRSB-VJSHCTFCSA-N
MW807.09 g/mol
LogP12.18
Rot. Bonds18

About (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 132511772) has the molecular formula C52H62N4O4 and a molecular weight of 807.09 g/mol. Its IUPAC name is (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID132511772
Molecular FormulaC52H62N4O4
Molecular Weight807.09 g/mol
Exact Mass806.48
IUPAC Name(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(C2=C(O)/C(=C/C3=Nc4ccc5c(c4C3(C)C)N=C(/C=C3/C(=O)C(c4ccc(N(CCCC)CCCC)cc4)=C3O)C5(C)C)C2=O)cc1
InChIInChI=1S/C52H62N4O4/c1-9-13-27-55(28-14-10-2)35-21-17-33(18-22-35)43-47(57)37(48(43)58)31-41-51(5,6)39-25-26-40-45(46(39)54-41)52(7,8)42(53-40)32-38-49(59)44(50(38)60)34-19-23-36(24-20-34)56(29-15-11-3)30-16-12-4/h17-26,31-32,57,59H,9-16,27-30H2,1-8H3/b37-31+,38-32-
InChIKeyDNQZKLGVJBGRSB-VJSHCTFCSA-N
XLogP12.18
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102507856
[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid
CID 122217088
2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
CID 69436627
2-[(E)-[3-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177456067
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-(dibutylamino)benzaldehyde
CID 605391
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
CID 102139432
2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (CID 132511772) is (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is CCCCN(CCCC)c1ccc(C2=C(O)/C(=C/C3=Nc4ccc5c(c4C3(C)C)N=C(/C=C3/C(=O)C(c4ccc(N(CCCC)CCCC)cc4)=C3O)C5(C)C)C2=O)cc1.
What is the InChIKey of (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is DNQZKLGVJBGRSB-VJSHCTFCSA-N. The full InChI is InChI=1S/C52H62N4O4/c1-9-13-27-55(28-14-10-2)35-21-17-33(18-22-35)43-47(57)37(48(43)58)31-41-51(5,6)39-25-26-40-45(46(39)54-41)52(7,8)42(53-40)32-38-49(59)44(50(38)60)34-19-23-36(24-20-34)56(29-15-11-3)30-16-12-4/h17-26,31-32,57,59H,9-16,27-30H2,1-8H3/b37-31+,38-32-.
What are the key properties of (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 807.09 g/mol, XLogP of 12.18, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 132511772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).