(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene

C24H20N2 — CID 98523863

IUPAC(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene
SMILESC1=C[C@@H](c2ccccc2)N2[C@H](C(c3ccccc3)=N1)[C@H]2c1ccccc1
InChIInChI=1S/C24H20N2/c1-4-10-18(11-5-1)21-16-17-25-22(19-12-6-2-7-13-19)24-23(26(21)24)20-14-8-3-9-15-20/h1-17,21,23-24H/t21-,23+,24+,26?/m0/s1
InChIKeyJPUIYIOUQXRCMW-JVFCRGKHSA-N
MW336.44 g/mol
LogP5.17
Rot. Bonds3

About (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene

(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene (PubChem CID 98523863) has the molecular formula C24H20N2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene.

Molecular Properties

Compound Name(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene
PubChem CID98523863
Molecular FormulaC24H20N2
Molecular Weight336.44 g/mol
Exact Mass336.16
IUPAC Name(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene
SMILESC1=C[C@@H](c2ccccc2)N2[C@H](C(c3ccccc3)=N1)[C@H]2c1ccccc1
InChIInChI=1S/C24H20N2/c1-4-10-18(11-5-1)21-16-17-25-22(19-12-6-2-7-13-19)24-23(26(21)24)20-14-8-3-9-15-20/h1-17,21,23-24H/t21-,23+,24+,26?/m0/s1
InChIKeyJPUIYIOUQXRCMW-JVFCRGKHSA-N
XLogP5.17
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene?
The IUPAC name of (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene (CID 98523863) is (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene.
What is the SMILES notation for (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene?
The canonical SMILES for (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene is C1=C[C@@H](c2ccccc2)N2[C@H](C(c3ccccc3)=N1)[C@H]2c1ccccc1.
What is the InChIKey of (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene?
The InChIKey is JPUIYIOUQXRCMW-JVFCRGKHSA-N. The full InChI is InChI=1S/C24H20N2/c1-4-10-18(11-5-1)21-16-17-25-22(19-12-6-2-7-13-19)24-23(26(21)24)20-14-8-3-9-15-20/h1-17,21,23-24H/t21-,23+,24+,26?/m0/s1.
What are the key properties of (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene?
(2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene has a molecular weight of 336.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8R)-2,6,8-triphenyl-1,5-diazabicyclo[5.1.0]octa-3,5-diene is sourced from PubChem (CID 98523863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).