2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol

C61H56N2O4 — CID 67520398

About 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol

2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol (PubChem CID 67520398) has the molecular formula C61H56N2O4 and a molecular weight of 881.13 g/mol. Its IUPAC name is 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol.

Molecular Properties

• Compound Name: 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
• PubChem CID: 67520398
• Molecular Formula: C61H56N2O4
• Molecular Weight: 881.13 g/mol
• Exact Mass: 880.42
• IUPAC Name: 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
• SMILES: Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)c4cc(C#CC56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc43)cc2)cc1O
• InChI: InChI=1S/C61H56N2O4/c62-55-15-11-49(29-57(55)64)66-47-7-3-45(4-8-47)61(46-5-9-48(10-6-46)67-50-12-16-56(63)58(65)30-50)53-27-37(17-19-59-31-39-21-40(32-59)23-41(22-39)33-59)1-13-51(53)52-14-2-38(28-54(52)61)18-20-60-34-42-24-43(35-60)26-44(25-42)36-60/h1-16,27-30,39-44,64-65H,21-26,31-36,62-63H2
• InChIKey: URTKGDLZODRWRX-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.13
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?

The IUPAC name of 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol (CID 67520398) is 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol.

What is the SMILES notation for 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?

The canonical SMILES for 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol is Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)c4cc(C#CC56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc43)cc2)cc1O.

What is the InChIKey of 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?

The InChIKey is URTKGDLZODRWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56N2O4/c62-55-15-11-49(29-57(55)64)66-47-7-3-45(4-8-47)61(46-5-9-48(10-6-46)67-50-12-16-56(63)58(65)30-50)53-27-37(17-19-59-31-39-21-40(32-59)23-41(22-39)33-59)1-13-51(53)52-14-2-38(28-54(52)61)18-20-60-34-42-24-43(35-60)26-44(25-42)36-60/h1-16,27-30,39-44,64-65H,21-26,31-36,62-63H2.

What are the key properties of 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?

2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol has a molecular weight of 881.13 g/mol, XLogP of 13.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 67520398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).