1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline

C55H50N2 — CID 159810849

IUPAC1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
SMILESC=Cc1ccc(C)cc1.Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C37H30N2.2C9H10/c1-29-17-23-35(24-18-29)39(34-15-9-4-10-16-34)37-27-21-31(22-28-37)30-19-25-36(26-20-30)38(32-11-5-2-6-12-32)33-13-7-3-8-14-33;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-8(2)5-7-9/h2-28H,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3
InChIKeyNKZRLBUIVGPAEJ-UHFFFAOYSA-N
MW739.02 g/mol
LogP15.33
Rot. Bonds8

About 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline

1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline (PubChem CID 159810849) has the molecular formula C55H50N2 and a molecular weight of 739.02 g/mol. Its IUPAC name is 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline.

Molecular Properties

Compound Name1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
PubChem CID159810849
Molecular FormulaC55H50N2
Molecular Weight739.02 g/mol
Exact Mass738.40
IUPAC Name1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
SMILESC=Cc1ccc(C)cc1.Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C37H30N2.2C9H10/c1-29-17-23-35(24-18-29)39(34-15-9-4-10-16-34)37-27-21-31(22-28-37)30-19-25-36(26-20-30)38(32-11-5-2-6-12-32)33-13-7-3-8-14-33;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-8(2)5-7-9/h2-28H,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3
InChIKeyNKZRLBUIVGPAEJ-UHFFFAOYSA-N
XLogP15.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline with MolForge

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Related Compounds

N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
CID 21044922
4-ethenyl-N,N-diphenylaniline;4-ethenyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 162186031
N-(4-ethenylphenyl)-3-methyl-N-(4-methylphenyl)aniline
CID 69459469
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
4-[2-[4-(4-ethenylphenyl)phenyl]ethenyl]-N,N-diphenylaniline
CID 142226896
4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 118065696
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?
The IUPAC name of 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline (CID 159810849) is 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline.
What is the SMILES notation for 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?
The canonical SMILES for 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline is C=Cc1ccc(C)cc1.Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc2c(c1)CC2.
What is the InChIKey of 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?
The InChIKey is NKZRLBUIVGPAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2.2C9H10/c1-29-17-23-35(24-18-29)39(34-15-9-4-10-16-34)37-27-21-31(22-28-37)30-19-25-36(26-20-30)38(32-11-5-2-6-12-32)33-13-7-3-8-14-33;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-8(2)5-7-9/h2-28H,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3.
What are the key properties of 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?
1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline has a molecular weight of 739.02 g/mol, XLogP of 15.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline is sourced from PubChem (CID 159810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).