5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene

C26H18N4O2 — CID 634492

IUPAC5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
SMILESCOc1ccc(-c2cc3nn4c(-c5ccccc5)c(-c5ccccc5)nc4nc3o2)cc1
InChIInChI=1S/C26H18N4O2/c1-31-20-14-12-17(13-15-20)22-16-21-25(32-22)28-26-27-23(18-8-4-2-5-9-18)24(30(26)29-21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyPPFKXBOBYHVHFR-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.88
Rot. Bonds4

About 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene

5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene (PubChem CID 634492) has the molecular formula C26H18N4O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
PubChem CID634492
Molecular FormulaC26H18N4O2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
SMILESCOc1ccc(-c2cc3nn4c(-c5ccccc5)c(-c5ccccc5)nc4nc3o2)cc1
InChIInChI=1S/C26H18N4O2/c1-31-20-14-12-17(13-15-20)22-16-21-25(32-22)28-26-27-23(18-8-4-2-5-9-18)24(30(26)29-21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyPPFKXBOBYHVHFR-UHFFFAOYSA-N
XLogP5.88
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The IUPAC name of 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene (CID 634492) is 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The canonical SMILES for 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene is COc1ccc(-c2cc3nn4c(-c5ccccc5)c(-c5ccccc5)nc4nc3o2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The InChIKey is PPFKXBOBYHVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2/c1-31-20-14-12-17(13-15-20)22-16-21-25(32-22)28-26-27-23(18-8-4-2-5-9-18)24(30(26)29-21)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene has a molecular weight of 418.46 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11,12-diphenyl-6-oxa-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 634492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).