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

C28H22N4O4 — CID 1386215

IUPAC4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(-c5ccccc5OC)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-33-19-12-8-17(9-13-19)23-24-27-30-26(21-6-4-5-7-22(21)35-3)31-32(27)16-29-28(24)36-25(23)18-10-14-20(34-2)15-11-18/h4-16H,1-3H3
InChIKeyGMIIGYPYJWLDKE-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.90
Rot. Bonds6

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

4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1386215) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1386215
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(-c5ccccc5OC)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-33-19-12-8-17(9-13-19)23-24-27-30-26(21-6-4-5-7-22(21)35-3)31-32(27)16-29-28(24)36-25(23)18-10-14-20(34-2)15-11-18/h4-16H,1-3H3
InChIKeyGMIIGYPYJWLDKE-UHFFFAOYSA-N
XLogP5.90
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1386215) is 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2oc3ncn4nc(-c5ccccc5OC)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GMIIGYPYJWLDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-33-19-12-8-17(9-13-19)23-24-27-30-26(21-6-4-5-7-22(21)35-3)31-32(27)16-29-28(24)36-25(23)18-10-14-20(34-2)15-11-18/h4-16H,1-3H3.
What are the key properties of 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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 478.51 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-11,12-bis(4-methoxyphenyl)-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 1386215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).