2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one

C37H44O — CID 67506106

IUPAC2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one
SMILESCC12CC3CC(C)(C1)CC(C1=CC=C4C(=Cc5cc(C67CC8CC(C)(CC(C)(C8)C6)C7)ccc54)C1=O)(C3)C2
InChIInChI=1S/C37H44O/c1-32-11-23-12-33(2,17-32)20-36(15-23,19-32)26-5-6-27-25(9-26)10-29-28(27)7-8-30(31(29)38)37-16-24-13-34(3,21-37)18-35(4,14-24)22-37/h5-10,23-24H,11-22H2,1-4H3
InChIKeySQZWSIKXJRMRES-UHFFFAOYSA-N
MW504.76 g/mol
LogP9.22
Rot. Bonds2

About 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one

2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one (PubChem CID 67506106) has the molecular formula C37H44O and a molecular weight of 504.76 g/mol. Its IUPAC name is 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one.

Molecular Properties

Compound Name2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one
PubChem CID67506106
Molecular FormulaC37H44O
Molecular Weight504.76 g/mol
Exact Mass504.34
IUPAC Name2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one
SMILESCC12CC3CC(C)(C1)CC(C1=CC=C4C(=Cc5cc(C67CC8CC(C)(CC(C)(C8)C6)C7)ccc54)C1=O)(C3)C2
InChIInChI=1S/C37H44O/c1-32-11-23-12-33(2,17-32)20-36(15-23,19-32)26-5-6-27-25(9-26)10-29-28(27)7-8-30(31(29)38)37-16-24-13-34(3,21-37)18-35(4,14-24)22-37/h5-10,23-24H,11-22H2,1-4H3
InChIKeySQZWSIKXJRMRES-UHFFFAOYSA-N
XLogP9.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one?
The IUPAC name of 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one (CID 67506106) is 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one.
What is the SMILES notation for 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one?
The canonical SMILES for 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one is CC12CC3CC(C)(C1)CC(C1=CC=C4C(=Cc5cc(C67CC8CC(C)(CC(C)(C8)C6)C7)ccc54)C1=O)(C3)C2.
What is the InChIKey of 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one?
The InChIKey is SQZWSIKXJRMRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O/c1-32-11-23-12-33(2,17-32)20-36(15-23,19-32)26-5-6-27-25(9-26)10-29-28(27)7-8-30(31(29)38)37-16-24-13-34(3,21-37)18-35(4,14-24)22-37/h5-10,23-24H,11-22H2,1-4H3.
What are the key properties of 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one?
2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one has a molecular weight of 504.76 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3,5-dimethyl-1-adamantyl)fluoren-1-one is sourced from PubChem (CID 67506106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).