2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene

C57H52F2O2 — CID 67507313

IUPAC2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene
SMILESFc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(F)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1
InChIInChI=1S/C57H52F2O2/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/h1-18,25-28,35-40H,19-24,29-34H2
InChIKeyBRHCSJOYCNBMSM-UHFFFAOYSA-N
MW807.04 g/mol
LogP14.85
Rot. Bonds8

About 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene

2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene (PubChem CID 67507313) has the molecular formula C57H52F2O2 and a molecular weight of 807.04 g/mol. Its IUPAC name is 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene.

Molecular Properties

Compound Name2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene
PubChem CID67507313
Molecular FormulaC57H52F2O2
Molecular Weight807.04 g/mol
Exact Mass806.39
IUPAC Name2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene
SMILESFc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(F)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1
InChIInChI=1S/C57H52F2O2/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/h1-18,25-28,35-40H,19-24,29-34H2
InChIKeyBRHCSJOYCNBMSM-UHFFFAOYSA-N
XLogP14.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.04
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene?
The IUPAC name of 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene (CID 67507313) is 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene.
What is the SMILES notation for 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene?
The canonical SMILES for 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene is Fc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(F)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)c1.
What is the InChIKey of 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene?
The InChIKey is BRHCSJOYCNBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52F2O2/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/h1-18,25-28,35-40H,19-24,29-34H2.
What are the key properties of 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene?
2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene has a molecular weight of 807.04 g/mol, XLogP of 14.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1-adamantyl)-9,9-bis[4-(3-fluorophenoxy)phenyl]fluorene is sourced from PubChem (CID 67507313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).