1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene

C45H44F2 — CID 67506302

IUPAC1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene
SMILESFc1ccc(C2(c3ccc(F)cc3)c3ccccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)c(C45CC6CC(CC(C6)C4)C5)c32)cc1
InChIInChI=1S/C45H44F2/c46-35-9-5-33(6-10-35)45(34-7-11-36(47)12-8-34)39-4-2-1-3-37(39)38-13-14-40(43-21-27-15-28(22-43)17-29(16-27)23-43)42(41(38)45)44-24-30-18-31(25-44)20-32(19-30)26-44/h1-14,27-32H,15-26H2
InChIKeySACDAMUFOOKUAM-UHFFFAOYSA-N
MW622.84 g/mol
LogP11.26
Rot. Bonds4

About 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene

1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene (PubChem CID 67506302) has the molecular formula C45H44F2 and a molecular weight of 622.84 g/mol. Its IUPAC name is 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene.

Molecular Properties

Compound Name1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene
PubChem CID67506302
Molecular FormulaC45H44F2
Molecular Weight622.84 g/mol
Exact Mass622.34
IUPAC Name1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene
SMILESFc1ccc(C2(c3ccc(F)cc3)c3ccccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)c(C45CC6CC(CC(C6)C4)C5)c32)cc1
InChIInChI=1S/C45H44F2/c46-35-9-5-33(6-10-35)45(34-7-11-36(47)12-8-34)39-4-2-1-3-37(39)38-13-14-40(43-21-27-15-28(22-43)17-29(16-27)23-43)42(41(38)45)44-24-30-18-31(25-44)20-32(19-30)26-44/h1-14,27-32H,15-26H2
InChIKeySACDAMUFOOKUAM-UHFFFAOYSA-N
XLogP11.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene?
The IUPAC name of 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene (CID 67506302) is 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene.
What is the SMILES notation for 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene?
The canonical SMILES for 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene is Fc1ccc(C2(c3ccc(F)cc3)c3ccccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)c(C45CC6CC(CC(C6)C4)C5)c32)cc1.
What is the InChIKey of 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene?
The InChIKey is SACDAMUFOOKUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2/c46-35-9-5-33(6-10-35)45(34-7-11-36(47)12-8-34)39-4-2-1-3-37(39)38-13-14-40(43-21-27-15-28(22-43)17-29(16-27)23-43)42(41(38)45)44-24-30-18-31(25-44)20-32(19-30)26-44/h1-14,27-32H,15-26H2.
What are the key properties of 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene?
1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene has a molecular weight of 622.84 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene is sourced from PubChem (CID 67506302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).