(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione

C30H18F2O2 — CID 139095972

IUPAC(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione
SMILESO=C1c2ccccc2[C@]2(c3ccc(F)cc3)[C@H]1[C@H]1C(=O)c3ccccc3[C@]12c1ccc(F)cc1
InChIInChI=1S/C30H18F2O2/c31-19-13-9-17(10-14-19)29-23-7-3-1-5-21(23)27(33)25(29)26-28(34)22-6-2-4-8-24(22)30(26,29)18-11-15-20(32)16-12-18/h1-16,25-26H/t25-,26-,29+,30+/m0/s1
InChIKeyJNOIZUYJIXIIJK-SRPPIYJJSA-N
MW448.47 g/mol
LogP5.88
Rot. Bonds2

About (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione

(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione (PubChem CID 139095972) has the molecular formula C30H18F2O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione.

Molecular Properties

Compound Name(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione
PubChem CID139095972
Molecular FormulaC30H18F2O2
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione
SMILESO=C1c2ccccc2[C@]2(c3ccc(F)cc3)[C@H]1[C@H]1C(=O)c3ccccc3[C@]12c1ccc(F)cc1
InChIInChI=1S/C30H18F2O2/c31-19-13-9-17(10-14-19)29-23-7-3-1-5-21(23)27(33)25(29)26-28(34)22-6-2-4-8-24(22)30(26,29)18-11-15-20(32)16-12-18/h1-16,25-26H/t25-,26-,29+,30+/m0/s1
InChIKeyJNOIZUYJIXIIJK-SRPPIYJJSA-N
XLogP5.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione?
The IUPAC name of (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione (CID 139095972) is (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione.
What is the SMILES notation for (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione?
The canonical SMILES for (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione is O=C1c2ccccc2[C@]2(c3ccc(F)cc3)[C@H]1[C@H]1C(=O)c3ccccc3[C@]12c1ccc(F)cc1.
What is the InChIKey of (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione?
The InChIKey is JNOIZUYJIXIIJK-SRPPIYJJSA-N. The full InChI is InChI=1S/C30H18F2O2/c31-19-13-9-17(10-14-19)29-23-7-3-1-5-21(23)27(33)25(29)26-28(34)22-6-2-4-8-24(22)30(26,29)18-11-15-20(32)16-12-18/h1-16,25-26H/t25-,26-,29+,30+/m0/s1.
What are the key properties of (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione?
(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione has a molecular weight of 448.47 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione is sourced from PubChem (CID 139095972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).