16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene

C44H30N4O2 — CID 145110153

About 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene

16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene (PubChem CID 145110153) has the molecular formula C44H30N4O2 and a molecular weight of 646.75 g/mol. Its IUPAC name is 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene.

Molecular Properties

• Compound Name: 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
• PubChem CID: 145110153
• Molecular Formula: C44H30N4O2
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.24
• IUPAC Name: 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
• SMILES: CN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1cccc(-n2c3ccccc3c3ccc4c(c32)Oc2cc3ccccc3cc2O4)c1
• InChI: InChI=1S/C44H30N4O2/c1-47-43(29-15-6-3-7-16-29)45-42(28-13-4-2-5-14-28)46-44(47)32-19-12-20-33(25-32)48-36-22-11-10-21-34(36)35-23-24-37-41(40(35)48)50-39-27-31-18-9-8-17-30(31)26-38(39)49-37/h2-27,44H,1H3
• InChIKey: KACXUIZJJYBJQZ-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 51.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?

The IUPAC name of 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene (CID 145110153) is 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene.

What is the SMILES notation for 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?

The canonical SMILES for 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene is CN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1cccc(-n2c3ccccc3c3ccc4c(c32)Oc2cc3ccccc3cc2O4)c1.

What is the InChIKey of 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?

The InChIKey is KACXUIZJJYBJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O2/c1-47-43(29-15-6-3-7-16-29)45-42(28-13-4-2-5-14-28)46-44(47)32-19-12-20-33(25-32)48-36-22-11-10-21-34(36)35-23-24-37-41(40(35)48)50-39-27-31-18-9-8-17-30(31)26-38(39)49-37/h2-27,44H,1H3.

What are the key properties of 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?

16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene has a molecular weight of 646.75 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene is sourced from PubChem (CID 145110153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).