2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene

C41H42 — CID 58986922

IUPAC2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c1-2
InChIInChI=1S/C41H42/c1-39(2,3)32-22-23-34-36(25-32)41(7,8)37-26-33(40(4,5)6)24-35(38(34)37)31-20-18-30(19-21-31)29-16-14-28(15-17-29)27-12-10-9-11-13-27/h9-26H,1-8H3
InChIKeyQEBZHVHTWOTZKX-UHFFFAOYSA-N
MW534.79 g/mol
LogP11.59
Rot. Bonds3

About 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene

2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene (PubChem CID 58986922) has the molecular formula C41H42 and a molecular weight of 534.79 g/mol. Its IUPAC name is 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
PubChem CID58986922
Molecular FormulaC41H42
Molecular Weight534.79 g/mol
Exact Mass534.33
IUPAC Name2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c1-2
InChIInChI=1S/C41H42/c1-39(2,3)32-22-23-34-36(25-32)41(7,8)37-26-33(40(4,5)6)24-35(38(34)37)31-20-18-30(19-21-31)29-16-14-28(15-17-29)27-12-10-9-11-13-27/h9-26H,1-8H3
InChIKeyQEBZHVHTWOTZKX-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 511.59
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-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene?
The IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene (CID 58986922) is 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene?
The canonical SMILES for 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c1-2.
What is the InChIKey of 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene?
The InChIKey is QEBZHVHTWOTZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42/c1-39(2,3)32-22-23-34-36(25-32)41(7,8)37-26-33(40(4,5)6)24-35(38(34)37)31-20-18-30(19-21-31)29-16-14-28(15-17-29)27-12-10-9-11-13-27/h9-26H,1-8H3.
What are the key properties of 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene?
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene has a molecular weight of 534.79 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene is sourced from PubChem (CID 58986922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).