8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C41H33N2O+ — CID 140861501

About 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140861501) has the molecular formula C41H33N2O+ and a molecular weight of 569.73 g/mol. Its IUPAC name is 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140861501
• Molecular Formula: C41H33N2O+
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.26
• IUPAC Name: 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3cc(-c4c(C)ccc5c4oc4ncccc45)[n+](C)cc3C)cc(C)c21
• InChI: InChI=1S/C41H33N2O/c1-22-12-14-29-33(17-22)39-28-10-7-6-9-27(28)38(29)34-19-26(18-24(3)36(34)39)32-20-35(43(5)21-25(32)4)37-23(2)13-15-30-31-11-8-16-42-41(31)44-40(30)37/h6-21,38-39H,1-5H3/q+1
• InChIKey: IOSYCVJZTPAHJQ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 140861501) is 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3cc(-c4c(C)ccc5c4oc4ncccc45)[n+](C)cc3C)cc(C)c21.

What is the InChIKey of 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IOSYCVJZTPAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N2O/c1-22-12-14-29-33(17-22)39-28-10-7-6-9-27(28)38(29)34-19-26(18-24(3)36(34)39)32-20-35(43(5)21-25(32)4)37-23(2)13-15-30-31-11-8-16-42-41(31)44-40(30)37/h6-21,38-39H,1-5H3/q+1.

What are the key properties of 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 569.73 g/mol, XLogP of 9.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140861501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).