4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

About 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 59103440) has the molecular formula C58H48N2O2 and a molecular weight of 805.03 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name	4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
PubChem CID	59103440
Molecular Formula	C58H48N2O2
Molecular Weight	805.03 g/mol
Exact Mass	804.37
IUPAC Name	4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILES	COc1ccc(C=CC=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=CC=Cc6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1
InChI	InChI=1S/C58H48N2O2/c1-61-57-41-25-47(26-42-57)15-11-9-13-45-21-33-53(34-22-45)59(51-17-5-3-6-18-51)55-37-29-49(30-38-55)50-31-39-56(40-32-50)60(52-19-7-4-8-20-52)54-35-23-46(24-36-54)14-10-12-16-48-27-43-58(62-2)44-28-48/h3-44H,1-2H3
InChIKey	XOTLOYOGSQXCRM-UHFFFAOYSA-N
XLogP	15.76
TPSA	24.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The IUPAC name of 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 59103440) is 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

What is the SMILES notation for 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The canonical SMILES for 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is COc1ccc(C=CC=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=CC=Cc6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The InChIKey is XOTLOYOGSQXCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2O2/c1-61-57-41-25-47(26-42-57)15-11-9-13-45-21-33-53(34-22-45)59(51-17-5-3-6-18-51)55-37-29-49(30-38-55)50-31-39-56(40-32-50)60(52-19-7-4-8-20-52)54-35-23-46(24-36-54)14-10-12-16-48-27-43-58(62-2)44-28-48/h3-44H,1-2H3.

What are the key properties of 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 805.03 g/mol, XLogP of 15.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 59103440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).