4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene

C32H41F — CID 167303708

IUPAC4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCC(C)(C)c1c2c(c(CC(C)(C)c3c4c(c(F)c5c3CCC5)CCC4)c3c1CCC3)CCC2
InChIInChI=1S/C32H41F/c1-31(2,3)28-21-12-6-10-19(21)27(20-11-7-13-22(20)28)18-32(4,5)29-23-14-8-16-25(23)30(33)26-17-9-15-24(26)29/h6-18H2,1-5H3
InChIKeyUBKQAPOMNMACLL-UHFFFAOYSA-N
MW444.68 g/mol
LogP7.60
Rot. Bonds3

About 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene

4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 167303708) has the molecular formula C32H41F and a molecular weight of 444.68 g/mol. Its IUPAC name is 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID167303708
Molecular FormulaC32H41F
Molecular Weight444.68 g/mol
Exact Mass444.32
IUPAC Name4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCC(C)(C)c1c2c(c(CC(C)(C)c3c4c(c(F)c5c3CCC5)CCC4)c3c1CCC3)CCC2
InChIInChI=1S/C32H41F/c1-31(2,3)28-21-12-6-10-19(21)27(20-11-7-13-22(20)28)18-32(4,5)29-23-14-8-16-25(23)30(33)26-17-9-15-24(26)29/h6-18H2,1-5H3
InChIKeyUBKQAPOMNMACLL-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene (CID 167303708) is 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene is CC(C)(C)c1c2c(c(CC(C)(C)c3c4c(c(F)c5c3CCC5)CCC4)c3c1CCC3)CCC2.
What is the InChIKey of 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is UBKQAPOMNMACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F/c1-31(2,3)28-21-12-6-10-19(21)27(20-11-7-13-22(20)28)18-32(4,5)29-23-14-8-16-25(23)30(33)26-17-9-15-24(26)29/h6-18H2,1-5H3.
What are the key properties of 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene?
4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 444.68 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-[2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-methylpropyl]-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 167303708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).