3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

C26H22N6O2 — CID 5279604

IUPAC3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCOc1cccc(-c2nnc3n2-c2ccccc2-n2c(-c4cccc(OC)c4)nnc2C3C)c1
InChIInChI=1S/C26H22N6O2/c1-16-23-27-29-25(17-8-6-10-19(14-17)33-2)31(23)21-12-4-5-13-22(21)32-24(16)28-30-26(32)18-9-7-11-20(15-18)34-3/h4-16H,1-3H3
InChIKeyCZUYEDPPRVHQBC-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.66
Rot. Bonds4

About 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (PubChem CID 5279604) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.

Molecular Properties

Compound Name3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
PubChem CID5279604
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCOc1cccc(-c2nnc3n2-c2ccccc2-n2c(-c4cccc(OC)c4)nnc2C3C)c1
InChIInChI=1S/C26H22N6O2/c1-16-23-27-29-25(17-8-6-10-19(14-17)33-2)31(23)21-12-4-5-13-22(21)32-24(16)28-30-26(32)18-9-7-11-20(15-18)34-3/h4-16H,1-3H3
InChIKeyCZUYEDPPRVHQBC-UHFFFAOYSA-N
XLogP4.66
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The IUPAC name of 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (CID 5279604) is 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.
What is the SMILES notation for 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The canonical SMILES for 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is COc1cccc(-c2nnc3n2-c2ccccc2-n2c(-c4cccc(OC)c4)nnc2C3C)c1.
What is the InChIKey of 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The InChIKey is CZUYEDPPRVHQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-23-27-29-25(17-8-6-10-19(14-17)33-2)31(23)21-12-4-5-13-22(21)32-24(16)28-30-26(32)18-9-7-11-20(15-18)34-3/h4-16H,1-3H3.
What are the key properties of 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene has a molecular weight of 450.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is sourced from PubChem (CID 5279604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).