2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene

C39H38F2 — CID 170908798

IUPAC2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(C1=CC=CC1)(c1ccc(F)cc1)c1ccc(F)cc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C39H38F2/c1-37(2,3)28-15-21-32-33-22-16-29(38(4,5)6)24-35(33)36(34(32)23-28)39(25-9-7-8-10-25,26-11-17-30(40)18-12-26)27-13-19-31(41)20-14-27/h7-9,11-24,36H,10H2,1-6H3
InChIKeyDTCGKHAIYWXYKS-UHFFFAOYSA-N
MW544.73 g/mol
LogP10.54
Rot. Bonds4

About 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene

2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene (PubChem CID 170908798) has the molecular formula C39H38F2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
PubChem CID170908798
Molecular FormulaC39H38F2
Molecular Weight544.73 g/mol
Exact Mass544.29
IUPAC Name2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(C1=CC=CC1)(c1ccc(F)cc1)c1ccc(F)cc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C39H38F2/c1-37(2,3)28-15-21-32-33-22-16-29(38(4,5)6)24-35(33)36(34(32)23-28)39(25-9-7-8-10-25,26-11-17-30(40)18-12-26)27-13-19-31(41)20-14-27/h7-9,11-24,36H,10H2,1-6H3
InChIKeyDTCGKHAIYWXYKS-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene (CID 170908798) is 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene is CC(C)(C)c1ccc2c(c1)C(C(C1=CC=CC1)(c1ccc(F)cc1)c1ccc(F)cc1)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene?
The InChIKey is DTCGKHAIYWXYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2/c1-37(2,3)28-15-21-32-33-22-16-29(38(4,5)6)24-35(33)36(34(32)23-28)39(25-9-7-8-10-25,26-11-17-30(40)18-12-26)27-13-19-31(41)20-14-27/h7-9,11-24,36H,10H2,1-6H3.
What are the key properties of 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene?
2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene has a molecular weight of 544.73 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene is sourced from PubChem (CID 170908798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).