4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine

C46H29N3O2 — CID 138573850

About 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine

4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine (PubChem CID 138573850) has the molecular formula C46H29N3O2 and a molecular weight of 655.76 g/mol. Its IUPAC name is 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine
• PubChem CID: 138573850
• Molecular Formula: C46H29N3O2
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.23
• IUPAC Name: 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2cccc(-c3cc(-c5ccccn5)nc(-c5ccccn5)c3)c2O4)cc1
• InChI: InChI=1S/C46H29N3O2/c1-3-14-31(15-4-1)46(32-16-5-2-6-17-32)36-20-8-7-18-34(36)35-28-43-44(29-37(35)46)50-42-23-13-19-33(45(42)51-43)30-26-40(38-21-9-11-24-47-38)49-41(27-30)39-22-10-12-25-48-39/h1-29H
• InChIKey: SCLRUCPBBUEICH-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine (CID 138573850) is 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2cccc(-c3cc(-c5ccccn5)nc(-c5ccccn5)c3)c2O4)cc1.

What is the InChIKey of 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine?

The InChIKey is SCLRUCPBBUEICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O2/c1-3-14-31(15-4-1)46(32-16-5-2-6-17-32)36-20-8-7-18-34(36)35-28-43-44(29-37(35)46)50-42-23-13-19-33(45(42)51-43)30-26-40(38-21-9-11-24-47-38)49-41(27-30)39-22-10-12-25-48-39/h1-29H.

What are the key properties of 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine?

4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 655.76 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 138573850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).