5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde

C61H45N3O3S — CID 102200809

About 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde

5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde (PubChem CID 102200809) has the molecular formula C61H45N3O3S and a molecular weight of 900.12 g/mol. Its IUPAC name is 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
• PubChem CID: 102200809
• Molecular Formula: C61H45N3O3S
• Molecular Weight: 900.12 g/mol
• Exact Mass: 899.32
• IUPAC Name: 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
• SMILES: O=Cc1sc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2c1OCCO2
• InChI: InChI=1S/C61H45N3O3S/c65-43-58-59-60(67-42-41-66-59)61(68-58)48-29-39-57(40-30-48)64(55-35-25-46(26-36-55)44-21-31-53(32-22-44)62(49-13-5-1-6-14-49)50-15-7-2-8-16-50)56-37-27-47(28-38-56)45-23-33-54(34-24-45)63(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-40,43H,41-42H2
• InChIKey: WJSMFJKHOPXUKY-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.12
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde?

The IUPAC name of 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde (CID 102200809) is 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde.

What is the SMILES notation for 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde?

The canonical SMILES for 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde is O=Cc1sc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2c1OCCO2.

What is the InChIKey of 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde?

The InChIKey is WJSMFJKHOPXUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N3O3S/c65-43-58-59-60(67-42-41-66-59)61(68-58)48-29-39-57(40-30-48)64(55-35-25-46(26-36-55)44-21-31-53(32-22-44)62(49-13-5-1-6-14-49)50-15-7-2-8-16-50)56-37-27-47(28-38-56)45-23-33-54(34-24-45)63(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-40,43H,41-42H2.

What are the key properties of 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde?

5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde has a molecular weight of 900.12 g/mol, XLogP of 16.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde is sourced from PubChem (CID 102200809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).