N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline

C50H44N4+2 — CID 59400426

IUPACN-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](c2ccc([N+]3=C(C=CNc4ccccc4)C(C)(C)c4c3ccc3ccccc43)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C50H42N4/c1-49(2)45(31-33-51-37-17-7-5-8-18-37)53(43-29-23-35-15-11-13-21-41(35)47(43)49)39-25-27-40(28-26-39)54-44-30-24-36-16-12-14-22-42(36)48(44)50(3,4)46(54)32-34-52-38-19-9-6-10-20-38/h5-34H,1-4H3/p+2
InChIKeyYLBGPHSOHDMQNQ-UHFFFAOYSA-P
MW700.93 g/mol
LogP12.38
Rot. Bonds8

About N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline

N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline (PubChem CID 59400426) has the molecular formula C50H44N4+2 and a molecular weight of 700.93 g/mol. Its IUPAC name is N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
PubChem CID59400426
Molecular FormulaC50H44N4+2
Molecular Weight700.93 g/mol
Exact Mass700.36
IUPAC NameN-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](c2ccc([N+]3=C(C=CNc4ccccc4)C(C)(C)c4c3ccc3ccccc43)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C50H42N4/c1-49(2)45(31-33-51-37-17-7-5-8-18-37)53(43-29-23-35-15-11-13-21-41(35)47(43)49)39-25-27-40(28-26-39)54-44-30-24-36-16-12-14-22-42(36)48(44)50(3,4)46(54)32-34-52-38-19-9-6-10-20-38/h5-34H,1-4H3/p+2
InChIKeyYLBGPHSOHDMQNQ-UHFFFAOYSA-P
XLogP12.38
TPSA30.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate
CID 158328590
(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 90345740
3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate
CID 158162546
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 171764966
2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole
CID 72522364
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate
CID 21080091
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline (CID 59400426) is N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline is CC1(C)C(C=CNc2ccccc2)=[N+](c2ccc([N+]3=C(C=CNc4ccccc4)C(C)(C)c4c3ccc3ccccc43)cc2)c2ccc3ccccc3c21.
What is the InChIKey of N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is YLBGPHSOHDMQNQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H42N4/c1-49(2)45(31-33-51-37-17-7-5-8-18-37)53(43-29-23-35-15-11-13-21-41(35)47(43)49)39-25-27-40(28-26-39)54-44-30-24-36-16-12-14-22-42(36)48(44)50(3,4)46(54)32-34-52-38-19-9-6-10-20-38/h5-34H,1-4H3/p+2.
What are the key properties of N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 700.93 g/mol, XLogP of 12.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 59400426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).