3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene

C33H38 — CID 173141527

IUPAC3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene
SMILESCC1=Cc2c(cccc2C(C)C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)C1
InChIInChI=1S/C33H38/c1-20-16-22-10-9-11-25(28(22)17-20)21(2)31-26-14-12-23(32(3,4)5)18-29(26)30-19-24(33(6,7)8)13-15-27(30)31/h9-15,17-19,21,31H,16H2,1-8H3
InChIKeyRYJAWFAMPSQXDS-UHFFFAOYSA-N
MW434.67 g/mol
LogP9.16
Rot. Bonds2

About 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene

3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene (PubChem CID 173141527) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene
PubChem CID173141527
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene
SMILESCC1=Cc2c(cccc2C(C)C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)C1
InChIInChI=1S/C33H38/c1-20-16-22-10-9-11-25(28(22)17-20)21(2)31-26-14-12-23(32(3,4)5)18-29(26)30-19-24(33(6,7)8)13-15-27(30)31/h9-15,17-19,21,31H,16H2,1-8H3
InChIKeyRYJAWFAMPSQXDS-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene (CID 173141527) is 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene is CC1=Cc2c(cccc2C(C)C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)C1.
What is the InChIKey of 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene?
The InChIKey is RYJAWFAMPSQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-20-16-22-10-9-11-25(28(22)17-20)21(2)31-26-14-12-23(32(3,4)5)18-29(26)30-19-24(33(6,7)8)13-15-27(30)31/h9-15,17-19,21,31H,16H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene?
3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene has a molecular weight of 434.67 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene is sourced from PubChem (CID 173141527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).