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

C59H56N2O4 — CID 87430945

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

2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (PubChem CID 87430945) has the molecular formula C59H56N2O4 and a molecular weight of 857.11 g/mol. Its IUPAC name is 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.

Molecular Properties

• Compound Name: 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
• PubChem CID: 87430945
• Molecular Formula: C59H56N2O4
• Molecular Weight: 857.11 g/mol
• Exact Mass: 856.42
• IUPAC Name: 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
• SMILES: C#Cc1c(C23CC4CC(CC(C4)C2)C3)ccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1cc(C34CC5CC(CC(C5)C3)C4)ccc1-2
• InChI: InChI=1S/C59H56N2O4/c1-2-47-50(58-31-37-22-38(32-58)24-39(23-37)33-58)16-15-49-48-14-7-42(57-28-34-19-35(29-57)21-36(20-34)30-57)25-51(48)59(56(47)49,40-3-8-43(9-4-40)64-45-12-17-52(60)54(62)26-45)41-5-10-44(11-6-41)65-46-13-18-53(61)55(63)27-46/h1,3-18,25-27,34-39,62-63H,19-24,28-33,60-61H2
• InChIKey: LQPUFWWAVVZJPL-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.11
LogP ≤ 5	13.13
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(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol?

The IUPAC name of 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol (CID 87430945) is 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol.

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

The canonical SMILES for 2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is C#Cc1c(C23CC4CC(CC(C4)C2)C3)ccc2c1C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1cc(C34CC5CC(CC(C5)C3)C4)ccc1-2.

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

The InChIKey is LQPUFWWAVVZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N2O4/c1-2-47-50(58-31-37-22-38(32-58)24-39(23-37)33-58)16-15-49-48-14-7-42(57-28-34-19-35(29-57)21-36(20-34)30-57)25-51(48)59(56(47)49,40-3-8-43(9-4-40)64-45-12-17-52(60)54(62)26-45)41-5-10-44(11-6-41)65-46-13-18-53(61)55(63)27-46/h1,3-18,25-27,34-39,62-63H,19-24,28-33,60-61H2.

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

2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol has a molecular weight of 857.11 g/mol, XLogP of 13.13, 8 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(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 87430945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).