(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

C25H23BrO — CID 132517956

IUPAC(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESBrc1ccccc1[C@@H]1OCC[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C25H23BrO/c26-22-13-7-6-12-21(22)25-24-19(14-15-27-25)16-18-10-4-5-11-20(18)23(24)17-8-2-1-3-9-17/h1-13,19,23-25H,14-16H2/t19-,23+,24+,25+/m1/s1
InChIKeyPHSKUGCHBMNPMC-RYCFVGSHSA-N
MW419.36 g/mol
LogP6.53
Rot. Bonds2

About (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (PubChem CID 132517956) has the molecular formula C25H23BrO and a molecular weight of 419.36 g/mol. Its IUPAC name is (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
PubChem CID132517956
Molecular FormulaC25H23BrO
Molecular Weight419.36 g/mol
Exact Mass418.09
IUPAC Name(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESBrc1ccccc1[C@@H]1OCC[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C25H23BrO/c26-22-13-7-6-12-21(22)25-24-19(14-15-27-25)16-18-10-4-5-11-20(18)23(24)17-8-2-1-3-9-17/h1-13,19,23-25H,14-16H2/t19-,23+,24+,25+/m1/s1
InChIKeyPHSKUGCHBMNPMC-RYCFVGSHSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
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(1S,4aR,8R,8aR)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran;(1R,4aS,8S,8aS)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran
CID 139191716
(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517954
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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The IUPAC name of (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (CID 132517956) is (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.
What is the SMILES notation for (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The canonical SMILES for (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is Brc1ccccc1[C@@H]1OCC[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]21.
What is the InChIKey of (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The InChIKey is PHSKUGCHBMNPMC-RYCFVGSHSA-N. The full InChI is InChI=1S/C25H23BrO/c26-22-13-7-6-12-21(22)25-24-19(14-15-27-25)16-18-10-4-5-11-20(18)23(24)17-8-2-1-3-9-17/h1-13,19,23-25H,14-16H2/t19-,23+,24+,25+/m1/s1.
What are the key properties of (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene has a molecular weight of 419.36 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is sourced from PubChem (CID 132517956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).