2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine

C36H25N3O2 — CID 138573631

About 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 138573631) has the molecular formula C36H25N3O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 138573631
• Molecular Formula: C36H25N3O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3
• InChI: InChI=1S/C36H25N3O2/c1-36(2)27-16-10-9-15-25(27)26-20-31-32(21-28(26)36)40-29-18-17-24(19-30(29)41-31)35-38-33(22-11-5-3-6-12-22)37-34(39-35)23-13-7-4-8-14-23/h3-21H,1-2H3
• InChIKey: HQTQFGKYMUPXOZ-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine (CID 138573631) is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3.

What is the InChIKey of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is HQTQFGKYMUPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3O2/c1-36(2)27-16-10-9-15-25(27)26-20-31-32(21-28(26)36)40-29-18-17-24(19-30(29)41-31)35-38-33(22-11-5-3-6-12-22)37-34(39-35)23-13-7-4-8-14-23/h3-21H,1-2H3.

What are the key properties of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 531.62 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138573631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).