4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline

C62H46N4O2 — CID 145386855

About 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline

4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline (PubChem CID 145386855) has the molecular formula C62H46N4O2 and a molecular weight of 879.08 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline
• PubChem CID: 145386855
• Molecular Formula: C62H46N4O2
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.36
• IUPAC Name: 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline
• SMILES: C=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3ccc(-c4ccc(N(C5=CCCC=C5)c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)cc2)cc1)c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C62H46N4O2/c1-3-12-51(4-2)65(54-39-31-49(32-40-54)61-63-57-15-8-10-17-59(57)67-61)53-35-27-47(28-36-53)45-23-19-43(20-24-45)44-21-25-46(26-22-44)48-29-37-55(38-30-48)66(52-13-6-5-7-14-52)56-41-33-50(34-42-56)62-64-58-16-9-11-18-60(58)68-62/h3-4,6,8-42H,1-2,5,7H2/b51-12+
• InChIKey: HLXCMQYQSZNIHV-NWPMZVLESA-N
• XLogP: 17.07
• TPSA: 58.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.08
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline?

The IUPAC name of 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline (CID 145386855) is 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline.

What is the SMILES notation for 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline?

The canonical SMILES for 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline is C=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3ccc(-c4ccc(N(C5=CCCC=C5)c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)cc2)cc1)c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline?

The InChIKey is HLXCMQYQSZNIHV-NWPMZVLESA-N. The full InChI is InChI=1S/C62H46N4O2/c1-3-12-51(4-2)65(54-39-31-49(32-40-54)61-63-57-15-8-10-17-59(57)67-61)53-35-27-47(28-36-53)45-23-19-43(20-24-45)44-21-25-46(26-22-44)48-29-37-55(38-30-48)66(52-13-6-5-7-14-52)56-41-33-50(34-42-56)62-64-58-16-9-11-18-60(58)68-62/h3-4,6,8-42H,1-2,5,7H2/b51-12+.

What are the key properties of 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline?

4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline has a molecular weight of 879.08 g/mol, XLogP of 17.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline is sourced from PubChem (CID 145386855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).