2-[2-(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)phenyl]-4-phenylquinoline

C52H33NO2 — CID 138573853

About 2-[2-(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)phenyl]-4-phenylquinoline

2-[2-(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)phenyl]-4-phenylquinoline (PubChem CID 138573853) has the molecular formula C52H33NO2 and a molecular weight of 703.84 g/mol. Its IUPAC name is 2-[2-(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)phenyl]-4-phenylquinoline.

Molecular Properties

• Compound Name: 2-[2-(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)phenyl]-4-phenylquinoline
• PubChem CID: 138573853
• Molecular Formula: C52H33NO2
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.25
• IUPAC Name: 2-[2-(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)phenyl]-4-phenylquinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3-c3cccc4c3Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)nc3ccccc23)cc1
• InChI: InChI=1S/C52H33NO2/c1-4-17-34(18-5-1)42-31-47(53-46-29-15-13-26-40(42)46)39-25-11-10-23-37(39)41-27-16-30-48-51(41)55-49-32-43-38-24-12-14-28-44(38)52(35-19-6-2-7-20-35,36-21-8-3-9-22-36)45(43)33-50(49)54-48/h1-33H
• InChIKey: JPRMQAJQSFUHID-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-(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)phenyl]-4-phenylquinoline?

The IUPAC name of 2-[2-(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)phenyl]-4-phenylquinoline (CID 138573853) is 2-[2-(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)phenyl]-4-phenylquinoline.

What is the SMILES notation for 2-[2-(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)phenyl]-4-phenylquinoline?

The canonical SMILES for 2-[2-(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)phenyl]-4-phenylquinoline is c1ccc(-c2cc(-c3ccccc3-c3cccc4c3Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)nc3ccccc23)cc1.

What is the InChIKey of 2-[2-(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)phenyl]-4-phenylquinoline?

The InChIKey is JPRMQAJQSFUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO2/c1-4-17-34(18-5-1)42-31-47(53-46-29-15-13-26-40(42)46)39-25-11-10-23-37(39)41-27-16-30-48-51(41)55-49-32-43-38-24-12-14-28-44(38)52(35-19-6-2-7-20-35,36-21-8-3-9-22-36)45(43)33-50(49)54-48/h1-33H.

What are the key properties of 2-[2-(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)phenyl]-4-phenylquinoline?

2-[2-(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)phenyl]-4-phenylquinoline has a molecular weight of 703.84 g/mol, XLogP of 13.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(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)phenyl]-4-phenylquinoline is sourced from PubChem (CID 138573853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).