2,7-dibenzyl-1-azacycloocta-7,8-diene

C21H23N — CID 12672486

IUPAC2,7-dibenzyl-1-azacycloocta-7,8-diene
SMILESC1=NC(Cc2ccccc2)CCCCC=1Cc1ccccc1
InChIInChI=1S/C21H23N/c1-3-9-18(10-4-1)15-20-13-7-8-14-21(22-17-20)16-19-11-5-2-6-12-19/h1-6,9-12,21H,7-8,13-16H2
InChIKeyTXKVHFNNXPMGJO-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.01
Rot. Bonds4

About 2,7-dibenzyl-1-azacycloocta-7,8-diene

2,7-dibenzyl-1-azacycloocta-7,8-diene (PubChem CID 12672486) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 2,7-dibenzyl-1-azacycloocta-7,8-diene.

Molecular Properties

Compound Name2,7-dibenzyl-1-azacycloocta-7,8-diene
PubChem CID12672486
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name2,7-dibenzyl-1-azacycloocta-7,8-diene
SMILESC1=NC(Cc2ccccc2)CCCCC=1Cc1ccccc1
InChIInChI=1S/C21H23N/c1-3-9-18(10-4-1)15-20-13-7-8-14-21(22-17-20)16-19-11-5-2-6-12-19/h1-6,9-12,21H,7-8,13-16H2
InChIKeyTXKVHFNNXPMGJO-UHFFFAOYSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibenzyl-1-azacycloocta-7,8-diene?
The IUPAC name of 2,7-dibenzyl-1-azacycloocta-7,8-diene (CID 12672486) is 2,7-dibenzyl-1-azacycloocta-7,8-diene.
What is the SMILES notation for 2,7-dibenzyl-1-azacycloocta-7,8-diene?
The canonical SMILES for 2,7-dibenzyl-1-azacycloocta-7,8-diene is C1=NC(Cc2ccccc2)CCCCC=1Cc1ccccc1.
What is the InChIKey of 2,7-dibenzyl-1-azacycloocta-7,8-diene?
The InChIKey is TXKVHFNNXPMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-3-9-18(10-4-1)15-20-13-7-8-14-21(22-17-20)16-19-11-5-2-6-12-19/h1-6,9-12,21H,7-8,13-16H2.
What are the key properties of 2,7-dibenzyl-1-azacycloocta-7,8-diene?
2,7-dibenzyl-1-azacycloocta-7,8-diene has a molecular weight of 289.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibenzyl-1-azacycloocta-7,8-diene is sourced from PubChem (CID 12672486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).