N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C53H52N3+ — CID 59919016

IUPACN-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C53H52N3/c1-7-54-45-33-29-37-19-15-17-25-43(37)49(45)52(3,4)47(54)35-31-39-27-28-40(51(39)56(41-21-11-9-12-22-41)42-23-13-10-14-24-42)32-36-48-53(5,6)50-44-26-18-16-20-38(44)30-34-46(50)55(48)8-2/h9-26,29-36H,7-8,27-28H2,1-6H3/q+1
InChIKeyKUYNAWDAYSJYOQ-UHFFFAOYSA-N
MW731.02 g/mol
LogP13.46
Rot. Bonds8

About N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 59919016) has the molecular formula C53H52N3+ and a molecular weight of 731.02 g/mol. Its IUPAC name is N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID59919016
Molecular FormulaC53H52N3+
Molecular Weight731.02 g/mol
Exact Mass730.42
IUPAC NameN-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C53H52N3/c1-7-54-45-33-29-37-19-15-17-25-43(37)49(45)52(3,4)47(54)35-31-39-27-28-40(51(39)56(41-21-11-9-12-22-41)42-23-13-10-14-24-42)32-36-48-53(5,6)50-44-26-18-16-20-38(44)30-34-46(50)55(48)8-2/h9-26,29-36H,7-8,27-28H2,1-6H3/q+1
InChIKeyKUYNAWDAYSJYOQ-UHFFFAOYSA-N
XLogP13.46
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.02
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
CID 58480937
5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 90737758
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
CID 59657129
3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]propanoic acid
CID 154934661
1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 140641278
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethyl acetate
CID 136960610
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate
CID 140641281
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
N-[2-[2-(3-ethyl-1H-benzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1H-benzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59047619
N-phenyl-N-[(5E)-5-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-2-[2-(1,1,3-trimethylcyclopenta[a]naphthalen-2-yl)ethenyl]cyclopenten-1-yl]aniline
CID 59958554

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 59919016) is N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is KUYNAWDAYSJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N3/c1-7-54-45-33-29-37-19-15-17-25-43(37)49(45)52(3,4)47(54)35-31-39-27-28-40(51(39)56(41-21-11-9-12-22-41)42-23-13-10-14-24-42)32-36-48-53(5,6)50-44-26-18-16-20-38(44)30-34-46(50)55(48)8-2/h9-26,29-36H,7-8,27-28H2,1-6H3/q+1.
What are the key properties of N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 731.02 g/mol, XLogP of 13.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 59919016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).