4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C42H45N2O2- — CID 101137199

IUPAC4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C\C2C(=O)C(/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C42H46N2O2/c1-7-9-23-43-33-21-19-27-15-11-13-17-29(27)37(33)41(3,4)35(43)25-31-39(45)32(40(31)46)26-36-42(5,6)38-30-18-14-12-16-28(30)20-22-34(38)44(36)24-10-8-2/h11-22,25-26,31,45H,7-10,23-24H2,1-6H3/p-1/b35-25-,36-26+
InChIKeyXTFYOCNJXKLABF-ZFWLRSFOSA-M
MW609.83 g/mol
LogP9.07
Rot. Bonds8

About 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 101137199) has the molecular formula C42H45N2O2- and a molecular weight of 609.83 g/mol. Its IUPAC name is 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID101137199
Molecular FormulaC42H45N2O2-
Molecular Weight609.83 g/mol
Exact Mass609.35
IUPAC Name4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C\C2C(=O)C(/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C42H46N2O2/c1-7-9-23-43-33-21-19-27-15-11-13-17-29(27)37(33)41(3,4)35(43)25-31-39(45)32(40(31)46)26-36-42(5,6)38-30-18-14-12-16-28(30)20-22-34(38)44(36)24-10-8-2/h11-22,25-26,31,45H,7-10,23-24H2,1-6H3/p-1/b35-25-,36-26+
InChIKeyXTFYOCNJXKLABF-ZFWLRSFOSA-M
XLogP9.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(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
5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 137028744
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
CID 140604004
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
(4Z)-4-[(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177411951
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 72646272
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
CID 155248066

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 101137199) is 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCN1/C(=C\C2C(=O)C(/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is XTFYOCNJXKLABF-ZFWLRSFOSA-M. The full InChI is InChI=1S/C42H46N2O2/c1-7-9-23-43-33-21-19-27-15-11-13-17-29(27)37(33)41(3,4)35(43)25-31-39(45)32(40(31)46)26-36-42(5,6)38-30-18-14-12-16-28(30)20-22-34(38)44(36)24-10-8-2/h11-22,25-26,31,45H,7-10,23-24H2,1-6H3/p-1/b35-25-,36-26+.
What are the key properties of 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 609.83 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101137199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).