1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine

C69H57N3 — CID 121421564

About 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine

1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine (PubChem CID 121421564) has the molecular formula C69H57N3 and a molecular weight of 928.24 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine.

Molecular Properties

• Compound Name: 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine
• PubChem CID: 121421564
• Molecular Formula: C69H57N3
• Molecular Weight: 928.24 g/mol
• Exact Mass: 927.46
• IUPAC Name: 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine
• SMILES: Cc1ccc(N(c2ccc(/C=C/c3ccccc3)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)c2)cc1
• InChI: InChI=1S/C69H57N3/c1-52-19-37-61(38-20-52)70(64-43-31-58(32-44-64)28-25-55-13-7-4-8-14-55)67-49-68(71(62-39-21-53(2)22-40-62)65-45-33-59(34-46-65)29-26-56-15-9-5-10-16-56)51-69(50-67)72(63-41-23-54(3)24-42-63)66-47-35-60(36-48-66)30-27-57-17-11-6-12-18-57/h4-51H,1-3H3/b28-25+,29-26+,30-27+
• InChIKey: FVINURLCDRUFHS-WUOFIQDXSA-N
• XLogP: 19.53
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.24
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine?

The IUPAC name of 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine (CID 121421564) is 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine.

What is the SMILES notation for 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine?

The canonical SMILES for 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine is Cc1ccc(N(c2ccc(/C=C/c3ccccc3)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)c2)cc1.

What is the InChIKey of 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine?

The InChIKey is FVINURLCDRUFHS-WUOFIQDXSA-N. The full InChI is InChI=1S/C69H57N3/c1-52-19-37-61(38-20-52)70(64-43-31-58(32-44-64)28-25-55-13-7-4-8-14-55)67-49-68(71(62-39-21-53(2)22-40-62)65-45-33-59(34-46-65)29-26-56-15-9-5-10-16-56)51-69(50-67)72(63-41-23-54(3)24-42-63)66-47-35-60(36-48-66)30-27-57-17-11-6-12-18-57/h4-51H,1-3H3/b28-25+,29-26+,30-27+.

What are the key properties of 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine?

1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine has a molecular weight of 928.24 g/mol, XLogP of 19.53, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine is sourced from PubChem (CID 121421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).