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

C28H22N4O4 — CID 662092

IUPAC11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-33-20-12-8-18(9-13-20)24-25-27-30-23(16-35-22-6-4-3-5-7-22)31-32(27)17-29-28(25)36-26(24)19-10-14-21(34-2)15-11-19/h3-15,17H,16H2,1-2H3
InChIKeyIXYNAAVTIOEVDS-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.80
Rot. Bonds7

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

11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 662092) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID662092
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-33-20-12-8-18(9-13-20)24-25-27-30-23(16-35-22-6-4-3-5-7-22)31-32(27)17-29-28(25)36-26(24)19-10-14-21(34-2)15-11-19/h3-15,17H,16H2,1-2H3
InChIKeyIXYNAAVTIOEVDS-UHFFFAOYSA-N
XLogP5.80
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-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 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 662092) is 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-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 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IXYNAAVTIOEVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-33-20-12-8-18(9-13-20)24-25-27-30-23(16-35-22-6-4-3-5-7-22)31-32(27)17-29-28(25)36-26(24)19-10-14-21(34-2)15-11-19/h3-15,17H,16H2,1-2H3.
What are the key properties of 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-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 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-bis(4-methoxyphenyl)-4-(phenoxymethyl)-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 662092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).