1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

C60H60N6O2S2 — CID 20789664

About 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (PubChem CID 20789664) has the molecular formula C60H60N6O2S2 and a molecular weight of 961.31 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• PubChem CID: 20789664
• Molecular Formula: C60H60N6O2S2
• Molecular Weight: 961.31 g/mol
• Exact Mass: 960.42
• IUPAC Name: 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• SMILES: OC(CSCCCCSCC(O)CN(/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)CN(/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C60H60N6O2S2/c67-59(45-63(51-21-7-1-8-22-51)61-43-49-33-37-57(38-34-49)65(53-25-11-3-12-26-53)54-27-13-4-14-28-54)47-69-41-19-20-42-70-48-60(68)46-64(52-23-9-2-10-24-52)62-44-50-35-39-58(40-36-50)66(55-29-15-5-16-30-55)56-31-17-6-18-32-56/h1-18,21-40,43-44,59-60,67-68H,19-20,41-42,45-48H2/b61-43+,62-44+
• InChIKey: OMOQJNPWTJKXEU-PJNHCXOLSA-N
• XLogP: 13.98
• TPSA: 78.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.31
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The IUPAC name of 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (CID 20789664) is 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

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

The canonical SMILES for 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is OC(CSCCCCSCC(O)CN(/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)CN(/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is OMOQJNPWTJKXEU-PJNHCXOLSA-N. The full InChI is InChI=1S/C60H60N6O2S2/c67-59(45-63(51-21-7-1-8-22-51)61-43-49-33-37-57(38-34-49)65(53-25-11-3-12-26-53)54-27-13-4-14-28-54)47-69-41-19-20-42-70-48-60(68)46-64(52-23-9-2-10-24-52)62-44-50-35-39-58(40-36-50)66(55-29-15-5-16-30-55)56-31-17-6-18-32-56/h1-18,21-40,43-44,59-60,67-68H,19-20,41-42,45-48H2/b61-43+,62-44+.

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

1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol has a molecular weight of 961.31 g/mol, XLogP of 13.98, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is sourced from PubChem (CID 20789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).