2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline

C57H57N3 — CID 142280763

IUPAC2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1N.C=CC.C=CCc1cc(N)cc(/C=C/C)c1.Nc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C24H21N.C18H15N.C12H15N.C3H6/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(24(22)25)20-14-9-6-10-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-3-5-10-7-11(6-4-2)9-12(13)8-10;1-3-2/h3-17H,1-2,25H2;1-13H,19H2;3-4,6-9H,1,5,13H2,2H3;3H,1H2,2H3/b18-11+;;6-4+;
InChIKeyXGRDRUVFASRZCG-DDYPAMGOSA-N
MW784.10 g/mol
LogP15.18
Rot. Bonds10

About 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline

2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline (PubChem CID 142280763) has the molecular formula C57H57N3 and a molecular weight of 784.10 g/mol. Its IUPAC name is 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline.

Molecular Properties

Compound Name2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline
PubChem CID142280763
Molecular FormulaC57H57N3
Molecular Weight784.10 g/mol
Exact Mass783.46
IUPAC Name2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1N.C=CC.C=CCc1cc(N)cc(/C=C/C)c1.Nc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C24H21N.C18H15N.C12H15N.C3H6/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(24(22)25)20-14-9-6-10-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-3-5-10-7-11(6-4-2)9-12(13)8-10;1-3-2/h3-17H,1-2,25H2;1-13H,19H2;3-4,6-9H,1,5,13H2,2H3;3H,1H2,2H3/b18-11+;;6-4+;
InChIKeyXGRDRUVFASRZCG-DDYPAMGOSA-N
XLogP15.18
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 515.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
CID 178165740
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2,4,6-tris(4-phenylphenyl)aniline
CID 4248420
16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
CID 158905103
2-methyl-4-prop-2-enyl-6-[4-[(E)-prop-1-enyl]phenyl]phenol
CID 135232216
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
CID 159326588
1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 145163330
2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline
CID 118027716
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline?
The IUPAC name of 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline (CID 142280763) is 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline.
What is the SMILES notation for 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline?
The canonical SMILES for 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline is C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1N.C=CC.C=CCc1cc(N)cc(/C=C/C)c1.Nc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline?
The InChIKey is XGRDRUVFASRZCG-DDYPAMGOSA-N. The full InChI is InChI=1S/C24H21N.C18H15N.C12H15N.C3H6/c1-3-11-18(4-2)22-16-21(19-12-7-5-8-13-19)17-23(24(22)25)20-14-9-6-10-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-3-5-10-7-11(6-4-2)9-12(13)8-10;1-3-2/h3-17H,1-2,25H2;1-13H,19H2;3-4,6-9H,1,5,13H2,2H3;3H,1H2,2H3/b18-11+;;6-4+;.
What are the key properties of 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline?
2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline has a molecular weight of 784.10 g/mol, XLogP of 15.18, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenylaniline;2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline;prop-1-ene;3-[(E)-prop-1-enyl]-5-prop-2-enylaniline is sourced from PubChem (CID 142280763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).