4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide

C68H59N4O2- — CID 157181617

IUPAC4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
SMILESCC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc3ccccc3c21.CC1=Nc2ccc3ccccc3c2C1(C)C.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[OH-]
InChIInChI=1S/C34H28N2.C19H15NO.C15H15N.H2O/c1-34(2)32(35-31-23-20-26-11-9-10-16-30(26)33(31)34)24-19-25-17-21-29(22-18-25)36(27-12-5-3-6-13-27)28-14-7-4-8-15-28;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;/h3-24H,1-2H3;1-15H;4-9H,1-3H3;1H2/p-1/b24-19+;;;
InChIKeyWECDOFHSCLOEGM-KJTJXERASA-M
MW964.25 g/mol
LogP18.40
Rot. Bonds9

About 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide

4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide (PubChem CID 157181617) has the molecular formula C68H59N4O2- and a molecular weight of 964.25 g/mol. Its IUPAC name is 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide.

Molecular Properties

Compound Name4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
PubChem CID157181617
Molecular FormulaC68H59N4O2-
Molecular Weight964.25 g/mol
Exact Mass963.46
IUPAC Name4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
SMILESCC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc3ccccc3c21.CC1=Nc2ccc3ccccc3c2C1(C)C.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[OH-]
InChIInChI=1S/C34H28N2.C19H15NO.C15H15N.H2O/c1-34(2)32(35-31-23-20-26-11-9-10-16-30(26)33(31)34)24-19-25-17-21-29(22-18-25)36(27-12-5-3-6-13-27)28-14-7-4-8-15-28;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;/h3-24H,1-2H3;1-15H;4-9H,1-3H3;1H2/p-1/b24-19+;;;
InChIKeyWECDOFHSCLOEGM-KJTJXERASA-M
XLogP18.40
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3,3-dimethylindol-2-yl)ethenyl]-N,N-diphenylaniline
CID 101369644
[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid
CID 89426483
4-[4-[2-(3,3-dimethylindol-2-yl)ethenyl]-N-(4-hydroxyphenyl)anilino]phenol
CID 175895212
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-[4-[2-[4-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline;N-[4-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]naphthalen-1-amine
CID 161488206
(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
CID 90455495
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]aniline
CID 58933310
N-naphthalen-1-yl-N-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 59575121
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide?
The IUPAC name of 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide (CID 157181617) is 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide.
What is the SMILES notation for 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide?
The canonical SMILES for 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide is CC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc3ccccc3c21.CC1=Nc2ccc3ccccc3c2C1(C)C.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[OH-].
What is the InChIKey of 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide?
The InChIKey is WECDOFHSCLOEGM-KJTJXERASA-M. The full InChI is InChI=1S/C34H28N2.C19H15NO.C15H15N.H2O/c1-34(2)32(35-31-23-20-26-11-9-10-16-30(26)33(31)34)24-19-25-17-21-29(22-18-25)36(27-12-5-3-6-13-27)28-14-7-4-8-15-28;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10;/h3-24H,1-2H3;1-15H;4-9H,1-3H3;1H2/p-1/b24-19+;;;.
What are the key properties of 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide?
4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide has a molecular weight of 964.25 g/mol, XLogP of 18.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide is sourced from PubChem (CID 157181617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).