4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine

C23H16N4 — CID 137313587

IUPAC4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
SMILESc1ccc(C2=Nc3ccc4ccccc4c3C(c3ccncc3)=NN2)cc1
InChIInChI=1S/C23H16N4/c1-2-7-18(8-3-1)23-25-20-11-10-16-6-4-5-9-19(16)21(20)22(26-27-23)17-12-14-24-15-13-17/h1-15H,(H,25,27)
InChIKeyRXROJQMOHCCSCS-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.67
Rot. Bonds2

About 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine

4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine (PubChem CID 137313587) has the molecular formula C23H16N4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine.

Molecular Properties

Compound Name4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
PubChem CID137313587
Molecular FormulaC23H16N4
Molecular Weight348.41 g/mol
Exact Mass348.14
IUPAC Name4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
SMILESc1ccc(C2=Nc3ccc4ccccc4c3C(c3ccncc3)=NN2)cc1
InChIInChI=1S/C23H16N4/c1-2-7-18(8-3-1)23-25-20-11-10-16-6-4-5-9-19(16)21(20)22(26-27-23)17-12-14-24-15-13-17/h1-15H,(H,25,27)
InChIKeyRXROJQMOHCCSCS-UHFFFAOYSA-N
XLogP4.67
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine?
The IUPAC name of 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine (CID 137313587) is 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine.
What is the SMILES notation for 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine?
The canonical SMILES for 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine is c1ccc(C2=Nc3ccc4ccccc4c3C(c3ccncc3)=NN2)cc1.
What is the InChIKey of 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine?
The InChIKey is RXROJQMOHCCSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4/c1-2-7-18(8-3-1)23-25-20-11-10-16-6-4-5-9-19(16)21(20)22(26-27-23)17-12-14-24-15-13-17/h1-15H,(H,25,27).
What are the key properties of 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine?
4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine has a molecular weight of 348.41 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine is sourced from PubChem (CID 137313587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).