3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene

C35H36 — CID 172998747

IUPAC3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
SMILESCC1=Cc2c(ccc3ccccc23)C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C35H36/c1-21-16-29-26-11-9-8-10-22(26)13-15-27(29)33(21)32-20-25(35(5,6)7)19-31-28-18-24(34(2,3)4)14-12-23(28)17-30(31)32/h8-16,18-20,33H,17H2,1-7H3
InChIKeySEMCSUFSCPMRBS-UHFFFAOYSA-N
MW456.67 g/mol
LogP9.55
Rot. Bonds1

About 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene

3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene (PubChem CID 172998747) has the molecular formula C35H36 and a molecular weight of 456.67 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
PubChem CID172998747
Molecular FormulaC35H36
Molecular Weight456.67 g/mol
Exact Mass456.28
IUPAC Name3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
SMILESCC1=Cc2c(ccc3ccccc23)C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C35H36/c1-21-16-29-26-11-9-8-10-22(26)13-15-27(29)33(21)32-20-25(35(5,6)7)19-31-28-18-24(34(2,3)4)14-12-23(28)17-30(31)32/h8-16,18-20,33H,17H2,1-7H3
InChIKeySEMCSUFSCPMRBS-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
CID 157279326
3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene
CID 172856596
CID 173288935
CID 173288935
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
CID 91230153
N-[dimethyl-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)silyl]-2-methylpropan-2-amine
CID 135046771
dimethyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)silane
CID 617108
15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
CID 154606120
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
CID 151934582
1,3-ditert-butyl-9H-fluorene
CID 175163483
2,7-ditert-butyl-9-[(2-methyl-7-naphthalen-1-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937143
CID 142750810
CID 142750810

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene (CID 172998747) is 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene is CC1=Cc2c(ccc3ccccc23)C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2.
What is the InChIKey of 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene?
The InChIKey is SEMCSUFSCPMRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36/c1-21-16-29-26-11-9-8-10-22(26)13-15-27(29)33(21)32-20-25(35(5,6)7)19-31-28-18-24(34(2,3)4)14-12-23(28)17-30(31)32/h8-16,18-20,33H,17H2,1-7H3.
What are the key properties of 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene?
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene has a molecular weight of 456.67 g/mol, XLogP of 9.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene is sourced from PubChem (CID 172998747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).