3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine

C42H27NO2 — CID 138574269

About 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine

3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine (PubChem CID 138574269) has the molecular formula C42H27NO2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine
• PubChem CID: 138574269
• Molecular Formula: C42H27NO2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.20
• IUPAC Name: 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2ccc(-c3ccccc3-c3cccnc3)cc2O4)cc1
• InChI: InChI=1S/C42H27NO2/c1-3-13-30(14-4-1)42(31-15-5-2-6-16-31)36-20-10-9-19-34(36)35-25-40-41(26-37(35)42)44-38-22-21-28(24-39(38)45-40)32-17-7-8-18-33(32)29-12-11-23-43-27-29/h1-27H
• InChIKey: KMBFUTBIGBAYDW-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine?

The IUPAC name of 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine (CID 138574269) is 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine.

What is the SMILES notation for 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine?

The canonical SMILES for 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2ccc(-c3ccccc3-c3cccnc3)cc2O4)cc1.

What is the InChIKey of 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine?

The InChIKey is KMBFUTBIGBAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2/c1-3-13-30(14-4-1)42(31-15-5-2-6-16-31)36-20-10-9-19-34(36)35-25-40-41(26-37(35)42)44-38-22-21-28(24-39(38)45-40)32-17-7-8-18-33(32)29-12-11-23-43-27-29/h1-27H.

What are the key properties of 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine?

3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine has a molecular weight of 577.68 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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(20),16,18-nonaen-18-yl)phenyl]pyridine is sourced from PubChem (CID 138574269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).