1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

C80H68N6O2S6 — CID 72573031

About 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (PubChem CID 72573031) has the molecular formula C80H68N6O2S6 and a molecular weight of 1337.87 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• PubChem CID: 72573031
• Molecular Formula: C80H68N6O2S6
• Molecular Weight: 1337.87 g/mol
• Exact Mass: 1336.37
• IUPAC Name: 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• SMILES: OC(CSc1ccc(Sc2ccc(SSc3ccc(Sc4ccc(SCC(O)CN(N=Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5)cc4)cc3)cc2)cc1)CN(N=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C80H68N6O2S6/c87-71(57-83(63-19-7-1-8-20-63)81-55-61-31-35-69(36-32-61)85(65-23-11-3-12-24-65)66-25-13-4-14-26-66)59-89-73-39-43-75(44-40-73)91-77-47-51-79(52-48-77)93-94-80-53-49-78(50-54-80)92-76-45-41-74(42-46-76)90-60-72(88)58-84(64-21-9-2-10-22-64)82-56-62-33-37-70(38-34-62)86(67-27-15-5-16-28-67)68-29-17-6-18-30-68/h1-56,71-72,87-88H,57-60H2
• InChIKey: ADRJIEODWMKHEU-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 78.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.87
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The IUPAC name of 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (CID 72573031) is 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

What is the SMILES notation for 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The canonical SMILES for 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is OC(CSc1ccc(Sc2ccc(SSc3ccc(Sc4ccc(SCC(O)CN(N=Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5)cc4)cc3)cc2)cc1)CN(N=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The InChIKey is ADRJIEODWMKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H68N6O2S6/c87-71(57-83(63-19-7-1-8-20-63)81-55-61-31-35-69(36-32-61)85(65-23-11-3-12-24-65)66-25-13-4-14-26-66)59-89-73-39-43-75(44-40-73)91-77-47-51-79(52-48-77)93-94-80-53-49-78(50-54-80)92-76-45-41-74(42-46-76)90-60-72(88)58-84(64-21-9-2-10-22-64)82-56-62-33-37-70(38-34-62)86(67-27-15-5-16-28-67)68-29-17-6-18-30-68/h1-56,71-72,87-88H,57-60H2.

What are the key properties of 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol has a molecular weight of 1337.87 g/mol, XLogP of 21.72, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[4-[2-hydroxy-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanyl-3-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is sourced from PubChem (CID 72573031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).