N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline

C53H58N2 — CID 90777522

IUPACN-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
SMILESCC.CC.CC=Cc1ccc(N(c2ccccc2)c2ccccc2C)cc1.Cc1ccccc1N(c1ccccc1)c1ccc(C=CC2=CCCC=C2)cc1
InChIInChI=1S/C27H25N.C22H21N.2C2H6/c1-22-10-8-9-15-27(22)28(25-13-6-3-7-14-25)26-20-18-24(19-21-26)17-16-23-11-4-2-5-12-23;1-3-9-19-14-16-21(17-15-19)23(20-11-5-4-6-12-20)22-13-8-7-10-18(22)2;2*1-2/h3-4,6-21H,2,5H2,1H3;3-17H,1-2H3;2*1-2H3
InChIKeyNBZHVHQZLDGDJE-UHFFFAOYSA-N
MW723.06 g/mol
LogP16.30
Rot. Bonds9

About N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline

N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline (PubChem CID 90777522) has the molecular formula C53H58N2 and a molecular weight of 723.06 g/mol. Its IUPAC name is N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
PubChem CID90777522
Molecular FormulaC53H58N2
Molecular Weight723.06 g/mol
Exact Mass722.46
IUPAC NameN-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
SMILESCC.CC.CC=Cc1ccc(N(c2ccccc2)c2ccccc2C)cc1.Cc1ccccc1N(c1ccccc1)c1ccc(C=CC2=CCCC=C2)cc1
InChIInChI=1S/C27H25N.C22H21N.2C2H6/c1-22-10-8-9-15-27(22)28(25-13-6-3-7-14-25)26-20-18-24(19-21-26)17-16-23-11-4-2-5-12-23;1-3-9-19-14-16-21(17-15-19)23(20-11-5-4-6-12-20)22-13-8-7-10-18(22)2;2*1-2/h3-4,6-21H,2,5H2,1H3;3-17H,1-2H3;2*1-2H3
InChIKeyNBZHVHQZLDGDJE-UHFFFAOYSA-N
XLogP16.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
CID 91295251
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273
1-(2-cyclohexa-1,5-dien-1-ylethenyl)-4-methylbenzene
CID 143018171
N-[4-[(E)-2-[4-(N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89074801
N-(2-methylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 91294217
N-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(N-(2,6-dimethylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-dimethyl-N-phenylaniline
CID 11354736
2-methyl-N-[4-[2-[2-[2-[4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59366113
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123
N-phenyl-N-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-5,6-dihydronaphthalen-1-amine
CID 89061027
9,9-dimethyl-N,N-bis(2-methylphenyl)-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 89068124
N-(2-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 89067942

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline?
The IUPAC name of N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline (CID 90777522) is N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline.
What is the SMILES notation for N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline?
The canonical SMILES for N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline is CC.CC.CC=Cc1ccc(N(c2ccccc2)c2ccccc2C)cc1.Cc1ccccc1N(c1ccccc1)c1ccc(C=CC2=CCCC=C2)cc1.
What is the InChIKey of N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline?
The InChIKey is NBZHVHQZLDGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N.C22H21N.2C2H6/c1-22-10-8-9-15-27(22)28(25-13-6-3-7-14-25)26-20-18-24(19-21-26)17-16-23-11-4-2-5-12-23;1-3-9-19-14-16-21(17-15-19)23(20-11-5-4-6-12-20)22-13-8-7-10-18(22)2;2*1-2/h3-4,6-21H,2,5H2,1H3;3-17H,1-2H3;2*1-2H3.
What are the key properties of N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline?
N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline has a molecular weight of 723.06 g/mol, XLogP of 16.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline is sourced from PubChem (CID 90777522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).