1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene

C30H30F2 — CID 140814711

IUPAC1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene
SMILESCC1(C)CC(C)(c2cccc3c2Cc2ccccc2-3)C2CC(c3cccc(F)c3F)CC21
InChIInChI=1S/C30H30F2/c1-29(2)17-30(3,24-12-6-11-22-20-9-5-4-8-18(20)14-23(22)24)26-16-19(15-25(26)29)21-10-7-13-27(31)28(21)32/h4-13,19,25-26H,14-17H2,1-3H3
InChIKeyCLYOHEYYXABRSO-UHFFFAOYSA-N
MW428.57 g/mol
LogP8.03
Rot. Bonds2

About 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene

1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene (PubChem CID 140814711) has the molecular formula C30H30F2 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene.

Molecular Properties

Compound Name1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene
PubChem CID140814711
Molecular FormulaC30H30F2
Molecular Weight428.57 g/mol
Exact Mass428.23
IUPAC Name1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene
SMILESCC1(C)CC(C)(c2cccc3c2Cc2ccccc2-3)C2CC(c3cccc(F)c3F)CC21
InChIInChI=1S/C30H30F2/c1-29(2)17-30(3,24-12-6-11-22-20-9-5-4-8-18(20)14-23(22)24)26-16-19(15-25(26)29)21-10-7-13-27(31)28(21)32/h4-13,19,25-26H,14-17H2,1-3H3
InChIKeyCLYOHEYYXABRSO-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(1-adamantyl)-9H-fluorene
CID 141137518
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-[6a-cyclopenta-1,3-dien-1-yl-5-(9H-fluoren-1-yl)-2-methyl-1,3,3a,4,5,6-hexahydropentalen-2-yl]-9H-fluorene
CID 139792874
1-[1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)-4-(9H-fluoren-1-yl)cyclohexyl]-9H-fluorene
CID 139792875
1-(1,3,3-trimethyl-2,6-dihydropentalen-1-yl)-9H-fluorene
CID 139925058
4-(2,3-difluorophenyl)-1-methylpiperidine
CID 57438792
4-(9H-fluoren-1-yl)cyclohexan-1-amine
CID 150000864
3-(9H-fluoren-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 150882021
1-[2,3,4,5,6-pentakis(9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308542
3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane
CID 70260078
1-[1,4-di(cyclopenta-1,3-dien-1-yl)-4-(9H-fluoren-1-yl)cyclohexyl]-9H-fluorene
CID 19917330
2-fluoro-9H-fluorene-1-thiol
CID 162716411

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene?
The IUPAC name of 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene (CID 140814711) is 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene.
What is the SMILES notation for 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene?
The canonical SMILES for 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene is CC1(C)CC(C)(c2cccc3c2Cc2ccccc2-3)C2CC(c3cccc(F)c3F)CC21.
What is the InChIKey of 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene?
The InChIKey is CLYOHEYYXABRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2/c1-29(2)17-30(3,24-12-6-11-22-20-9-5-4-8-18(20)14-23(22)24)26-16-19(15-25(26)29)21-10-7-13-27(31)28(21)32/h4-13,19,25-26H,14-17H2,1-3H3.
What are the key properties of 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene?
1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene has a molecular weight of 428.57 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-difluorophenyl)-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl]-9H-fluorene is sourced from PubChem (CID 140814711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).