(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C42H48N2O4 — CID 177409542

IUPAC(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCn1/c(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(C(=O)O)cc4C3(CCCC)CCCC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C42H48N2O4/c1-5-9-12-13-24-44-35-19-15-17-28-16-14-18-30(38(28)35)36(44)26-31-39(45)32(40(31)46)27-37-42(22-10-6-2,23-11-7-3)33-25-29(41(47)48)20-21-34(33)43(37)8-4/h14-21,25-27H,5-13,22-24H2,1-4H3,(H-,45,46,47,48)
InChIKeyHLPVYEDDAXUZHV-UHFFFAOYSA-N
MW644.86 g/mol
LogP8.13
Rot. Bonds15

About (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 177409542) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID177409542
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCn1/c(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(C(=O)O)cc4C3(CCCC)CCCC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C42H48N2O4/c1-5-9-12-13-24-44-35-19-15-17-28-16-14-18-30(38(28)35)36(44)26-31-39(45)32(40(31)46)27-37-42(22-10-6-2,23-11-7-3)33-25-29(41(47)48)20-21-34(33)43(37)8-4/h14-21,25-27H,5-13,22-24H2,1-4H3,(H-,45,46,47,48)
InChIKeyHLPVYEDDAXUZHV-UHFFFAOYSA-N
XLogP8.13
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 58.13
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

4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 163790501
2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 91120047
4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 102231933
(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
CID 177415230
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
(4E)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59449475
(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
CID 169488197
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 177409542) is (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCn1/c(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(C(=O)O)cc4C3(CCCC)CCCC)C2=O)c2cccc3cccc1c32.
What is the InChIKey of (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is HLPVYEDDAXUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4/c1-5-9-12-13-24-44-35-19-15-17-28-16-14-18-30(38(28)35)36(44)26-31-39(45)32(40(31)46)27-37-42(22-10-6-2,23-11-7-3)33-25-29(41(47)48)20-21-34(33)43(37)8-4/h14-21,25-27H,5-13,22-24H2,1-4H3,(H-,45,46,47,48).
What are the key properties of (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 644.86 g/mol, XLogP of 8.13, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 177409542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).