4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline

C48H37N — CID 145003943

IUPAC4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccc(Nc3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc2)c1
InChIInChI=1S/C48H37N/c1-3-14-35(4-2)41-29-42(36-15-8-5-9-16-36)32-45(30-41)39-21-25-47(26-22-39)49-48-27-23-40(24-28-48)46-33-43(37-17-10-6-11-18-37)31-44(34-46)38-19-12-7-13-20-38/h3-34,49H,1-2H2/b35-14+
InChIKeyPBWORBZHKPFCEL-YRJKAGBCSA-N
MW627.83 g/mol
LogP13.52
Rot. Bonds10

About 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline

4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline (PubChem CID 145003943) has the molecular formula C48H37N and a molecular weight of 627.83 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
PubChem CID145003943
Molecular FormulaC48H37N
Molecular Weight627.83 g/mol
Exact Mass627.29
IUPAC Name4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccc(Nc3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc2)c1
InChIInChI=1S/C48H37N/c1-3-14-35(4-2)41-29-42(36-15-8-5-9-16-36)32-45(30-41)39-21-25-47(26-22-39)49-48-27-23-40(24-28-48)46-33-43(37-17-10-6-11-18-37)31-44(34-46)38-19-12-7-13-20-38/h3-34,49H,1-2H2/b35-14+
InChIKeyPBWORBZHKPFCEL-YRJKAGBCSA-N
XLogP13.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 513.52
H-Bond Donors ≤ 51
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-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline?
The IUPAC name of 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline (CID 145003943) is 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline?
The canonical SMILES for 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline is C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2ccc(Nc3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc2)c1.
What is the InChIKey of 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline?
The InChIKey is PBWORBZHKPFCEL-YRJKAGBCSA-N. The full InChI is InChI=1S/C48H37N/c1-3-14-35(4-2)41-29-42(36-15-8-5-9-16-36)32-45(30-41)39-21-25-47(26-22-39)49-48-27-23-40(24-28-48)46-33-43(37-17-10-6-11-18-37)31-44(34-46)38-19-12-7-13-20-38/h3-34,49H,1-2H2/b35-14+.
What are the key properties of 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline?
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline has a molecular weight of 627.83 g/mol, XLogP of 13.52, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline is sourced from PubChem (CID 145003943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).