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

C29H24N4O4 — CID 1320270

IUPAC11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(COc5ccc(C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24N4O4/c1-18-4-10-23(11-5-18)36-16-24-31-28-26-25(19-6-12-21(34-2)13-7-19)27(20-8-14-22(35-3)15-9-20)37-29(26)30-17-33(28)32-24/h4-15,17H,16H2,1-3H3
InChIKeyBENLIYPFHHVZPM-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.11
Rot. Bonds7

About 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1320270) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1320270
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(COc5ccc(C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24N4O4/c1-18-4-10-23(11-5-18)36-16-24-31-28-26-25(19-6-12-21(34-2)13-7-19)27(20-8-14-22(35-3)15-9-20)37-29(26)30-17-33(28)32-24/h4-15,17H,16H2,1-3H3
InChIKeyBENLIYPFHHVZPM-UHFFFAOYSA-N
XLogP6.11
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1320270) is 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2oc3ncn4nc(COc5ccc(C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BENLIYPFHHVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-18-4-10-23(11-5-18)36-16-24-31-28-26-25(19-6-12-21(34-2)13-7-19)27(20-8-14-22(35-3)15-9-20)37-29(26)30-17-33(28)32-24/h4-15,17H,16H2,1-3H3.
What are the key properties of 11,12-bis(4-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-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 492.54 g/mol, XLogP of 6.11, 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-[(4-methylphenoxy)methyl]-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 1320270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).