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

C49H44N3+ — CID 59047619

IUPACN-[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
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3)=C2N(c2ccccc2)c2ccccc2)Cc2c1ccc1ccccc21
InChIInChI=1S/C49H44N3/c1-3-50-41(33-45-43-21-13-11-15-35(43)27-31-47(45)50)29-25-37-23-24-38(49(37)52(39-17-7-5-8-18-39)40-19-9-6-10-20-40)26-30-42-34-46-44-22-14-12-16-36(44)28-32-48(46)51(42)4-2/h5-22,25-32H,3-4,23-24,33-34H2,1-2H3/q+1
InChIKeyKJUHIJCPAHDGJI-UHFFFAOYSA-N
MW674.91 g/mol
LogP11.99
Rot. Bonds8

About 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

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 (PubChem CID 59047619) has the molecular formula C49H44N3+ and a molecular weight of 674.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59047619
Molecular FormulaC49H44N3+
Molecular Weight674.91 g/mol
Exact Mass674.35
IUPAC NameN-[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
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3)=C2N(c2ccccc2)c2ccccc2)Cc2c1ccc1ccccc21
InChIInChI=1S/C49H44N3/c1-3-50-41(33-45-43-21-13-11-15-35(43)27-31-47(45)50)29-25-37-23-24-38(49(37)52(39-17-7-5-8-18-39)40-19-9-6-10-20-40)26-30-42-34-46-44-22-14-12-16-36(44)28-32-48(46)51(42)4-2/h5-22,25-32H,3-4,23-24,33-34H2,1-2H3/q+1
InChIKeyKJUHIJCPAHDGJI-UHFFFAOYSA-N
XLogP11.99
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 511.99
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'}

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Related Compounds

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
N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 100953355
2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 136654519
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
(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
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 135963016
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
N-[2-[2-(5-chloro-1-ethenyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59037026
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
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
N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 129090007
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3)=C2N(c2ccccc2)c2ccccc2)Cc2c1ccc1ccccc21.
What is the InChIKey of 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?
The InChIKey is KJUHIJCPAHDGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N3/c1-3-50-41(33-45-43-21-13-11-15-35(43)27-31-47(45)50)29-25-37-23-24-38(49(37)52(39-17-7-5-8-18-39)40-19-9-6-10-20-40)26-30-42-34-46-44-22-14-12-16-36(44)28-32-48(46)51(42)4-2/h5-22,25-32H,3-4,23-24,33-34H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 674.91 g/mol, XLogP of 11.99, 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-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 is sourced from PubChem (CID 59047619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).