2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole

C29H21N3 — CID 56654209

IUPAC2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole
SMILESC(=C/C(c1ccc2ccccc2c1)n1nc2ccccc2n1)\c1ccc2ccccc2c1
InChIInChI=1S/C29H21N3/c1-3-9-24-19-21(13-15-22(24)7-1)14-18-29(32-30-27-11-5-6-12-28(27)31-32)26-17-16-23-8-2-4-10-25(23)20-26/h1-20,29H/b18-14+
InChIKeyMNVJPOJTSPGWLV-NBVRZTHBSA-N
MW411.51 g/mol
LogP7.04
Rot. Bonds4

About 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole

2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole (PubChem CID 56654209) has the molecular formula C29H21N3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole.

Molecular Properties

Compound Name2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole
PubChem CID56654209
Molecular FormulaC29H21N3
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Name2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole
SMILESC(=C/C(c1ccc2ccccc2c1)n1nc2ccccc2n1)\c1ccc2ccccc2c1
InChIInChI=1S/C29H21N3/c1-3-9-24-19-21(13-15-22(24)7-1)14-18-29(32-30-27-11-5-6-12-28(27)31-32)26-17-16-23-8-2-4-10-25(23)20-26/h1-20,29H/b18-14+
InChIKeyMNVJPOJTSPGWLV-NBVRZTHBSA-N
XLogP7.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole?
The IUPAC name of 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole (CID 56654209) is 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole.
What is the SMILES notation for 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole?
The canonical SMILES for 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole is C(=C/C(c1ccc2ccccc2c1)n1nc2ccccc2n1)\c1ccc2ccccc2c1.
What is the InChIKey of 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole?
The InChIKey is MNVJPOJTSPGWLV-NBVRZTHBSA-N. The full InChI is InChI=1S/C29H21N3/c1-3-9-24-19-21(13-15-22(24)7-1)14-18-29(32-30-27-11-5-6-12-28(27)31-32)26-17-16-23-8-2-4-10-25(23)20-26/h1-20,29H/b18-14+.
What are the key properties of 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole?
2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole has a molecular weight of 411.51 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-dinaphthalen-2-ylprop-2-enyl]benzotriazole is sourced from PubChem (CID 56654209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).