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

C57H54O4 — CID 67507448

IUPAC3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
SMILESOc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1
InChIInChI=1S/C57H54O4/c58-45-3-1-5-49(27-45)60-47-13-7-41(8-14-47)57(42-9-15-48(16-10-42)61-50-6-2-4-46(59)28-50)53-25-43(55-29-35-19-36(30-55)21-37(20-35)31-55)11-17-51(53)52-18-12-44(26-54(52)57)56-32-38-22-39(33-56)24-40(23-38)34-56/h1-18,25-28,35-40,58-59H,19-24,29-34H2
InChIKeyGXOLFELMMCNICT-UHFFFAOYSA-N
MW803.06 g/mol
LogP13.98
Rot. Bonds8

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

3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol (PubChem CID 67507448) has the molecular formula C57H54O4 and a molecular weight of 803.06 g/mol. Its IUPAC name is 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol.

Molecular Properties

Compound Name3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
PubChem CID67507448
Molecular FormulaC57H54O4
Molecular Weight803.06 g/mol
Exact Mass802.40
IUPAC Name3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
SMILESOc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1
InChIInChI=1S/C57H54O4/c58-45-3-1-5-49(27-45)60-47-13-7-41(8-14-47)57(42-9-15-48(16-10-42)61-50-6-2-4-46(59)28-50)53-25-43(55-29-35-19-36(30-55)21-37(20-35)31-55)11-17-51(53)52-18-12-44(26-54(52)57)56-32-38-22-39(33-56)24-40(23-38)34-56/h1-18,25-28,35-40,58-59H,19-24,29-34H2
InChIKeyGXOLFELMMCNICT-UHFFFAOYSA-N
XLogP13.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid
CID 87425447
2-amino-5-[4-[2,7-bis(1-adamantyl)-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
CID 87430945
2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene
CID 90865603
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
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol
CID 67506797
1-(3-methoxyphenyl)adamantane
CID 54036220
9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine
CID 18003176
4-(1-adamantyl)-2-aminophenol
CID 66922251
N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
CID 4646171
3-[4-[[4-(3-hydroxyphenoxy)phenyl]methyl]phenoxy]phenol
CID 153483727

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?
The IUPAC name of 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol (CID 67507448) is 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol.
What is the SMILES notation for 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?
The canonical SMILES for 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol is Oc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1.
What is the InChIKey of 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?
The InChIKey is GXOLFELMMCNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O4/c58-45-3-1-5-49(27-45)60-47-13-7-41(8-14-47)57(42-9-15-48(16-10-42)61-50-6-2-4-46(59)28-50)53-25-43(55-29-35-19-36(30-55)21-37(20-35)31-55)11-17-51(53)52-18-12-44(26-54(52)57)56-32-38-22-39(33-56)24-40(23-38)34-56/h1-18,25-28,35-40,58-59H,19-24,29-34H2.
What are the key properties of 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol?
3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol has a molecular weight of 803.06 g/mol, XLogP of 13.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,7-bis(1-adamantyl)-9-[4-(3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 67507448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).