N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline

C53H44N2 — CID 163791718

IUPACN-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline
SMILESCC1C=CC(N(c2ccccc2)c2ccc(-c3cccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)c3)c(/C=C/c3ccccc3)c2)=CC1
InChIInChI=1S/C53H44N2/c1-41-25-33-49(34-26-41)55(48-22-12-5-13-23-48)52-37-38-53(46(40-52)32-29-43-17-8-3-9-18-43)45-19-14-24-51(39-45)54(47-20-10-4-11-21-47)50-35-30-44(31-36-50)28-27-42-15-6-2-7-16-42/h2-25,27-41H,26H2,1H3/b28-27+,32-29+
InChIKeyMXIVEJDOQHZXRA-YEFNKUJXSA-N
MW708.95 g/mol
LogP14.78
Rot. Bonds11

About N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline

N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline (PubChem CID 163791718) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline
PubChem CID163791718
Molecular FormulaC53H44N2
Molecular Weight708.95 g/mol
Exact Mass708.35
IUPAC NameN-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline
SMILESCC1C=CC(N(c2ccccc2)c2ccc(-c3cccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)c3)c(/C=C/c3ccccc3)c2)=CC1
InChIInChI=1S/C53H44N2/c1-41-25-33-49(34-26-41)55(48-22-12-5-13-23-48)52-37-38-53(46(40-52)32-29-43-17-8-3-9-18-43)45-19-14-24-51(39-45)54(47-20-10-4-11-21-47)50-35-30-44(31-36-50)28-27-42-15-6-2-7-16-42/h2-25,27-41H,26H2,1H3/b28-27+,32-29+
InChIKeyMXIVEJDOQHZXRA-YEFNKUJXSA-N
XLogP14.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-fluoroethenyl]phenyl]ethenyl]-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenylaniline
CID 143254565
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
1-N,1-N,3-N,3-N-tetrakis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
CID 59745960
9,9-dimethyl-N,N-diphenyl-7-[(E)-2-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]ethenyl]fluoren-2-amine
CID 129095683
2-[(E)-2-phenylethenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 59705560
N-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-methylphenyl)-9,9-diphenyl-7-(2-phenylphenyl)fluoren-2-amine
CID 144950157
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
N,N-diphenyl-4-[(E)-2-[3-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 14366512
7-[4-[9,9-dimethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-2,5-dimethylphenyl]-9,9-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methylphenyl)fluoren-2-amine
CID 58918406
9,9-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methylphenyl)fluoren-2-amine
CID 123266293
3-ethenyl-N-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)aniline
CID 129131363
7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955210

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline?
The IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline (CID 163791718) is N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline.
What is the SMILES notation for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline?
The canonical SMILES for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline is CC1C=CC(N(c2ccccc2)c2ccc(-c3cccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)c3)c(/C=C/c3ccccc3)c2)=CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline?
The InChIKey is MXIVEJDOQHZXRA-YEFNKUJXSA-N. The full InChI is InChI=1S/C53H44N2/c1-41-25-33-49(34-26-41)55(48-22-12-5-13-23-48)52-37-38-53(46(40-52)32-29-43-17-8-3-9-18-43)45-19-14-24-51(39-45)54(47-20-10-4-11-21-47)50-35-30-44(31-36-50)28-27-42-15-6-2-7-16-42/h2-25,27-41H,26H2,1H3/b28-27+,32-29+.
What are the key properties of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline?
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline has a molecular weight of 708.95 g/mol, XLogP of 14.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline is sourced from PubChem (CID 163791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).