2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine

C52H31N3O2 — CID 140939335

About 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine

2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 140939335) has the molecular formula C52H31N3O2 and a molecular weight of 729.84 g/mol. Its IUPAC name is 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 140939335
• Molecular Formula: C52H31N3O2
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.24
• IUPAC Name: 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(c5c3oc3ccccc35)-c3c(ccc5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C52H31N3O2/c1-5-17-32(18-6-1)49-53-50(33-19-7-2-8-20-33)55-51(54-49)39-31-41-45(44-38-26-14-16-28-43(38)57-48(39)44)46-40(30-29-37-36-25-13-15-27-42(36)56-47(37)46)52(41,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-31H
• InChIKey: LODDKASNEXKBNU-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine (CID 140939335) is 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(c5c3oc3ccccc35)-c3c(ccc5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is LODDKASNEXKBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O2/c1-5-17-32(18-6-1)49-53-50(33-19-7-2-8-20-33)55-51(54-49)39-31-41-45(44-38-26-14-16-28-43(38)57-48(39)44)46-40(30-29-37-36-25-13-15-27-42(36)56-47(37)46)52(41,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-31H.

What are the key properties of 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine?

2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 729.84 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140939335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).