(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate

C53H66N6O3 — CID 87248166

IUPAC(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
SMILESCCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCC)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C53H66N6O3/c1-5-9-12-19-32-58-48-23-17-16-22-45(48)46-34-41(25-30-49(46)58)39-62-50(60)24-15-14-18-31-57(38-40(8-4)21-11-7-3)44-28-26-42(27-29-44)51-47(37-56)52(43(35-54)36-55)59(53(51)61)33-20-13-10-6-2/h16-17,22-23,25-30,34,40H,5-15,18-21,24,31-33,38-39H2,1-4H3
InChIKeyBEWKBYYLFNHDNZ-UHFFFAOYSA-N
MW835.15 g/mol
LogP12.70
Rot. Bonds26

About (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate

(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate (PubChem CID 87248166) has the molecular formula C53H66N6O3 and a molecular weight of 835.15 g/mol. Its IUPAC name is (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate.

Molecular Properties

Compound Name(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
PubChem CID87248166
Molecular FormulaC53H66N6O3
Molecular Weight835.15 g/mol
Exact Mass834.52
IUPAC Name(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
SMILESCCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCC)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C53H66N6O3/c1-5-9-12-19-32-58-48-23-17-16-22-45(48)46-34-41(25-30-49(46)58)39-62-50(60)24-15-14-18-31-57(38-40(8-4)21-11-7-3)44-28-26-42(27-29-44)51-47(37-56)52(43(35-54)36-55)59(53(51)61)33-20-13-10-6-2/h16-17,22-23,25-30,34,40H,5-15,18-21,24,31-33,38-39H2,1-4H3
InChIKeyBEWKBYYLFNHDNZ-UHFFFAOYSA-N
XLogP12.70
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.15
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate with MolForge

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Related Compounds

2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate
CID 87248167
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
(9-dodecylcarbazol-3-yl)methanol
CID 151995019
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
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
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909826
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909832
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132849257
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722

Frequently Asked Questions

What is the IUPAC name of (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The IUPAC name of (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate (CID 87248166) is (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate.
What is the SMILES notation for (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The canonical SMILES for (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate is CCCCCCN1C(=O)C(c2ccc(N(CCCCCC(=O)OCc3ccc4c(c3)c3ccccc3n4CCCCCC)CC(CC)CCCC)cc2)=C(C#N)C1=C(C#N)C#N.
What is the InChIKey of (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
The InChIKey is BEWKBYYLFNHDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N6O3/c1-5-9-12-19-32-58-48-23-17-16-22-45(48)46-34-41(25-30-49(46)58)39-62-50(60)24-15-14-18-31-57(38-40(8-4)21-11-7-3)44-28-26-42(27-29-44)51-47(37-56)52(43(35-54)36-55)59(53(51)61)33-20-13-10-6-2/h16-17,22-23,25-30,34,40H,5-15,18-21,24,31-33,38-39H2,1-4H3.
What are the key properties of (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate?
(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate has a molecular weight of 835.15 g/mol, XLogP of 12.70, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate is sourced from PubChem (CID 87248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).