(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole

C26H24N2 — CID 7066468

IUPAC(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCC[C@H]2C1=NN(c1ccccc1)[C@H]2c1ccccc1)\c1ccccc1
InChIInChI=1S/C26H24N2/c1-4-11-20(12-5-1)19-22-15-10-18-24-25(22)27-28(23-16-8-3-9-17-23)26(24)21-13-6-2-7-14-21/h1-9,11-14,16-17,19,24,26H,10,15,18H2/b22-19+/t24-,26-/m0/s1
InChIKeyZOJBDGHYJINECO-ORIBZPJRSA-N
MW364.49 g/mol
LogP6.49
Rot. Bonds3

About (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole

(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 7066468) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID7066468
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCC[C@H]2C1=NN(c1ccccc1)[C@H]2c1ccccc1)\c1ccccc1
InChIInChI=1S/C26H24N2/c1-4-11-20(12-5-1)19-22-15-10-18-24-25(22)27-28(23-16-8-3-9-17-23)26(24)21-13-6-2-7-14-21/h1-9,11-14,16-17,19,24,26H,10,15,18H2/b22-19+/t24-,26-/m0/s1
InChIKeyZOJBDGHYJINECO-ORIBZPJRSA-N
XLogP6.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 7066468) is (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole is C(=C1\CCC[C@H]2C1=NN(c1ccccc1)[C@H]2c1ccccc1)\c1ccccc1.
What is the InChIKey of (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is ZOJBDGHYJINECO-ORIBZPJRSA-N. The full InChI is InChI=1S/C26H24N2/c1-4-11-20(12-5-1)19-22-15-10-18-24-25(22)27-28(23-16-8-3-9-17-23)26(24)21-13-6-2-7-14-21/h1-9,11-14,16-17,19,24,26H,10,15,18H2/b22-19+/t24-,26-/m0/s1.
What are the key properties of (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 364.49 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 7066468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).