4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline

C36H33N3+2 — CID 139037597

IUPAC4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline
SMILESCc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2
InChIInChI=1S/C36H33N3/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33/h2-9,11-22,25-28H,10,23-24H2,1H3/q+2
InChIKeyLXVZRJUCSGGFLV-UHFFFAOYSA-N
MW507.68 g/mol
LogP7.84
Rot. Bonds6

About 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline

4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline (PubChem CID 139037597) has the molecular formula C36H33N3+2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline
PubChem CID139037597
Molecular FormulaC36H33N3+2
Molecular Weight507.68 g/mol
Exact Mass507.27
IUPAC Name4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline
SMILESCc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2
InChIInChI=1S/C36H33N3/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33/h2-9,11-22,25-28H,10,23-24H2,1H3/q+2
InChIKeyLXVZRJUCSGGFLV-UHFFFAOYSA-N
XLogP7.84
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-4-[(1E,3E)-4-[13-[(1E,3E)-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl]buta-1,3-dienyl]aniline
CID 177498214
acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate
CID 139037596
N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
CID 177455453
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024
3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 88529944
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
ethane;4-ethyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-ethyl-N-(4-ethylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-ethylphenyl)aniline;4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 91530733

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline (CID 139037597) is 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline is Cc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2.
What is the InChIKey of 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline?
The InChIKey is LXVZRJUCSGGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33/h2-9,11-22,25-28H,10,23-24H2,1H3/q+2.
What are the key properties of 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline?
4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline has a molecular weight of 507.68 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline is sourced from PubChem (CID 139037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).