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

C33H38 — CID 91296033

IUPAC3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene
SMILESCC1=Cc2ccccc2C1CCC1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C33H38/c1-21-18-22-10-8-9-11-26(22)25(21)16-17-27-28-14-12-23(32(2,3)4)19-30(28)31-20-24(33(5,6)7)13-15-29(27)31/h8-15,18-20,25,27H,16-17H2,1-7H3
InChIKeyRMHSQLIUIXRZDZ-UHFFFAOYSA-N
MW434.67 g/mol
LogP9.37
Rot. Bonds3

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

3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene (PubChem CID 91296033) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene
PubChem CID91296033
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene
SMILESCC1=Cc2ccccc2C1CCC1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C33H38/c1-21-18-22-10-8-9-11-26(22)25(21)16-17-27-28-14-12-23(32(2,3)4)19-30(28)31-20-24(33(5,6)7)13-15-29(27)31/h8-15,18-20,25,27H,16-17H2,1-7H3
InChIKeyRMHSQLIUIXRZDZ-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-Methylcholanthrene
CID 1674
11H-Benzo(a)fluorene
CID 9195
11H-Benzo(b)fluorene
CID 9201
7H-Benzo(c)fluorene
CID 9150
2-Methylfluoranthene
CID 35702
2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
CID 19793
1H-Indene, 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-
CID 77154
1,3,5(10)-Estratriene
CID 150899
3-Methylfluoranthene
CID 15565
Aceanthrylene, 1,2-dihydro-
CID 160539
2-Methylfluorene
CID 15026
2-Ethyl-9H-fluorene
CID 274939

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene (CID 91296033) is 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene is CC1=Cc2ccccc2C1CCC1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene?
The InChIKey is RMHSQLIUIXRZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-21-18-22-10-8-9-11-26(22)25(21)16-17-27-28-14-12-23(32(2,3)4)19-30(28)31-20-24(33(5,6)7)13-15-29(27)31/h8-15,18-20,25,27H,16-17H2,1-7H3.
What are the key properties of 3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene?
3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene has a molecular weight of 434.67 g/mol, XLogP of 9.37, 3 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-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene is sourced from PubChem (CID 91296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).