(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C42H41N2O2+ — CID 53250096

IUPAC(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C42H40N2O2/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/h7-8,11-22,25-26H,1-2,9-10,23-24H2,3-6H3/p+1
InChIKeyPDCJIEYGZSKKCH-UHFFFAOYSA-O
MW605.80 g/mol
LogP9.52
Rot. Bonds8

About (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 53250096) has the molecular formula C42H41N2O2+ and a molecular weight of 605.80 g/mol. Its IUPAC name is (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID53250096
Molecular FormulaC42H41N2O2+
Molecular Weight605.80 g/mol
Exact Mass605.32
IUPAC Name(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C42H40N2O2/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/h7-8,11-22,25-26H,1-2,9-10,23-24H2,3-6H3/p+1
InChIKeyPDCJIEYGZSKKCH-UHFFFAOYSA-O
XLogP9.52
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 53250096) is (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is C=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is PDCJIEYGZSKKCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H40N2O2/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/h7-8,11-22,25-26H,1-2,9-10,23-24H2,3-6H3/p+1.
What are the key properties of (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 605.80 g/mol, XLogP of 9.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 53250096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).