4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline

C37H31N — CID 170214589

IUPAC4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline
SMILESC=C/C(=C\C(=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C37H31N/c1-3-29(27-37(34-15-9-5-10-16-34)28(2)30-13-7-4-8-14-30)31-19-21-32(22-20-31)33-23-25-36(26-24-33)38-35-17-11-6-12-18-35/h3-27,38H,1H2,2H3/b29-27+,37-28-
InChIKeyYMJUWFURDYAJNB-ZBTPDPFWSA-N
MW489.66 g/mol
LogP10.30
Rot. Bonds8

About 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline

4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline (PubChem CID 170214589) has the molecular formula C37H31N and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline
PubChem CID170214589
Molecular FormulaC37H31N
Molecular Weight489.66 g/mol
Exact Mass489.25
IUPAC Name4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline
SMILESC=C/C(=C\C(=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C37H31N/c1-3-29(27-37(34-15-9-5-10-16-34)28(2)30-13-7-4-8-14-30)31-19-21-32(22-20-31)33-23-25-36(26-24-33)38-35-17-11-6-12-18-35/h3-27,38H,1H2,2H3/b29-27+,37-28-
InChIKeyYMJUWFURDYAJNB-ZBTPDPFWSA-N
XLogP10.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline (CID 170214589) is 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline is C=C/C(=C\C(=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline?
The InChIKey is YMJUWFURDYAJNB-ZBTPDPFWSA-N. The full InChI is InChI=1S/C37H31N/c1-3-29(27-37(34-15-9-5-10-16-34)28(2)30-13-7-4-8-14-30)31-19-21-32(22-20-31)33-23-25-36(26-24-33)38-35-17-11-6-12-18-35/h3-27,38H,1H2,2H3/b29-27+,37-28-.
What are the key properties of 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline?
4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline has a molecular weight of 489.66 g/mol, XLogP of 10.30, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E,5Z)-5,6-diphenylhepta-1,3,5-trien-3-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 170214589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).