4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline

C62H51N — CID 134320887

IUPAC4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC/C=C(\C=C/CN(c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2cccc(-c3ccccc3C)c2C)c(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C62H51N/c1-4-47(50-29-31-51(32-30-50)48-19-8-5-9-20-48)25-17-43-63(56-39-37-54(38-40-56)53-35-33-52(34-36-53)49-21-10-6-11-22-49)57-41-42-61(62(44-57)55-23-12-7-13-24-55)60-28-16-27-59(46(60)3)58-26-15-14-18-45(58)2/h4-42,44H,43H2,1-3H3/b25-17-,47-4+
InChIKeyRUDFXNBJJVJHKF-OOGHQKPMSA-N
MW810.10 g/mol
LogP17.10
Rot. Bonds12

About 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline

4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 134320887) has the molecular formula C62H51N and a molecular weight of 810.10 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID134320887
Molecular FormulaC62H51N
Molecular Weight810.10 g/mol
Exact Mass809.40
IUPAC Name4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC/C=C(\C=C/CN(c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2cccc(-c3ccccc3C)c2C)c(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C62H51N/c1-4-47(50-29-31-51(32-30-50)48-19-8-5-9-20-48)25-17-43-63(56-39-37-54(38-40-56)53-35-33-52(34-36-53)49-21-10-6-11-22-49)57-41-42-61(62(44-57)55-23-12-7-13-24-55)60-28-16-27-59(46(60)3)58-26-15-14-18-45(58)2/h4-42,44H,43H2,1-3H3/b25-17-,47-4+
InChIKeyRUDFXNBJJVJHKF-OOGHQKPMSA-N
XLogP17.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline (CID 134320887) is 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline is C/C=C(\C=C/CN(c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2cccc(-c3ccccc3C)c2C)c(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is RUDFXNBJJVJHKF-OOGHQKPMSA-N. The full InChI is InChI=1S/C62H51N/c1-4-47(50-29-31-51(32-30-50)48-19-8-5-9-20-48)25-17-43-63(56-39-37-54(38-40-56)53-35-33-52(34-36-53)49-21-10-6-11-22-49)57-41-42-61(62(44-57)55-23-12-7-13-24-55)60-28-16-27-59(46(60)3)58-26-15-14-18-45(58)2/h4-42,44H,43H2,1-3H3/b25-17-,47-4+.
What are the key properties of 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 810.10 g/mol, XLogP of 17.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-methylphenyl)phenyl]-3-phenyl-N-[(2Z,4E)-4-(4-phenylphenyl)hexa-2,4-dienyl]-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 134320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).