4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C26H18N4O — CID 2266597

IUPAC4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
InChIInChI=1S/C26H18N4O/c1-17-10-8-9-15-20(17)24-28-25-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-26(22)27-16-30(25)29-24/h2-16H,1H3
InChIKeyUDQCROOMPMOVCP-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.18
Rot. Bonds3

About 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2266597) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2266597
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
InChIInChI=1S/C26H18N4O/c1-17-10-8-9-15-20(17)24-28-25-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-26(22)27-16-30(25)29-24/h2-16H,1H3
InChIKeyUDQCROOMPMOVCP-UHFFFAOYSA-N
XLogP6.18
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2266597) is 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1.
What is the InChIKey of 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is UDQCROOMPMOVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O/c1-17-10-8-9-15-20(17)24-28-25-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-26(22)27-16-30(25)29-24/h2-16H,1H3.
What are the key properties of 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 402.46 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 2266597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).