4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol

C45H56N2O2 — CID 137081709

About 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol

4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol (PubChem CID 137081709) has the molecular formula C45H56N2O2 and a molecular weight of 656.96 g/mol. Its IUPAC name is 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol.

Molecular Properties

• Compound Name: 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
• PubChem CID: 137081709
• Molecular Formula: C45H56N2O2
• Molecular Weight: 656.96 g/mol
• Exact Mass: 656.43
• IUPAC Name: 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(O)c(/C=N/CC/N=C/c4ccccc4O)c3)cc21
• InChI: InChI=1S/C45H56N2O2/c1-3-5-7-9-11-17-27-45(28-18-12-10-8-6-4-2)41-21-15-14-20-39(41)40-25-23-36(32-42(40)45)35-24-26-44(49)38(31-35)34-47-30-29-46-33-37-19-13-16-22-43(37)48/h13-16,19-26,31-34,48-49H,3-12,17-18,27-30H2,1-2H3/b46-33+,47-34+
• InChIKey: UJKRMMOKAVZDFQ-LFDKMKOQSA-N
• XLogP: 12.07
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.96
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?

The IUPAC name of 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol (CID 137081709) is 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol.

What is the SMILES notation for 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?

The canonical SMILES for 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(O)c(/C=N/CC/N=C/c4ccccc4O)c3)cc21.

What is the InChIKey of 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?

The InChIKey is UJKRMMOKAVZDFQ-LFDKMKOQSA-N. The full InChI is InChI=1S/C45H56N2O2/c1-3-5-7-9-11-17-27-45(28-18-12-10-8-6-4-2)41-21-15-14-20-39(41)40-25-23-36(32-42(40)45)35-24-26-44(49)38(31-35)34-47-30-29-46-33-37-19-13-16-22-43(37)48/h13-16,19-26,31-34,48-49H,3-12,17-18,27-30H2,1-2H3/b46-33+,47-34+.

What are the key properties of 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?

4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol has a molecular weight of 656.96 g/mol, XLogP of 12.07, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dioctylfluoren-2-yl)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol is sourced from PubChem (CID 137081709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).