3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene

C33H36 — CID 151934582

IUPAC3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(C(c3ccccc3)C3C=CC=C3)c1C2
InChIInChI=1S/C33H36/c1-32(2,3)25-17-16-24-18-28-29(27(24)19-25)20-26(33(4,5)6)21-30(28)31(23-14-10-11-15-23)22-12-8-7-9-13-22/h7-17,19-21,23,31H,18H2,1-6H3
InChIKeySZMYZSNAPRQJBP-UHFFFAOYSA-N
MW432.65 g/mol
LogP8.73
Rot. Bonds3

About 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene

3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene (PubChem CID 151934582) has the molecular formula C33H36 and a molecular weight of 432.65 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
PubChem CID151934582
Molecular FormulaC33H36
Molecular Weight432.65 g/mol
Exact Mass432.28
IUPAC Name3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(C(c3ccccc3)C3C=CC=C3)c1C2
InChIInChI=1S/C33H36/c1-32(2,3)25-17-16-24-18-28-29(27(24)19-25)20-26(33(4,5)6)21-30(28)31(23-14-10-11-15-23)22-12-8-7-9-13-22/h7-17,19-21,23,31H,18H2,1-6H3
InChIKeySZMYZSNAPRQJBP-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
1-[cyclopenta-2,4-dien-1-yl-(4-methoxyphenyl)methyl]-9H-fluorene
CID 140968923
4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 140870415
1,3-ditert-butyl-9H-fluorene
CID 175163483
2-[[1-[(3,6-ditert-butyl-9H-fluoren-1-yl)-diphenylmethyl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane
CID 155595892
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747
3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
CID 157279326
10-tert-butyl-5-phenyl-7H-indeno[2,1-b]carbazole
CID 58489669
3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
CID 131725126
3,5-ditert-butyl-1H-indene
CID 20675508
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
CID 174369876
3-tert-butyl-8-carbazol-9-yl-11-phenyl-12H-indeno[2,1-a]carbazole
CID 58489632

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene (CID 151934582) is 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(C(c3ccccc3)C3C=CC=C3)c1C2.
What is the InChIKey of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene?
The InChIKey is SZMYZSNAPRQJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36/c1-32(2,3)25-17-16-24-18-28-29(27(24)19-25)20-26(33(4,5)6)21-30(28)31(23-14-10-11-15-23)22-12-8-7-9-13-22/h7-17,19-21,23,31H,18H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene?
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene has a molecular weight of 432.65 g/mol, XLogP of 8.73, 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-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene is sourced from PubChem (CID 151934582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).