4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline

C126H63B3N12O12 — CID 160775705

About 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline

4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline (PubChem CID 160775705) has the molecular formula C126H63B3N12O12 and a molecular weight of 1969.40 g/mol. Its IUPAC name is 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline.

Molecular Properties

• Compound Name: 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline
• PubChem CID: 160775705
• Molecular Formula: C126H63B3N12O12
• Molecular Weight: 1969.40 g/mol
• Exact Mass: 1968.50
• IUPAC Name: 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline
• SMILES: c1ccc(-c2cc3c4c(c2)Oc2cc(-c5ccccn5)cc5c2B4c2c(cc(-c4ccccn4)cc2O5)O3)nc1.c1ccc2c(c1)oc1c(-c3cc4c5c(c3)Oc3cc(-c6ccnc7c6oc6ccccc67)cc6c3B5c3c(cc(-c5ccnc7c5oc5ccccc57)cc3O6)O4)ccnc12.c1ccc2nc(-c3cc4c5c(c3)Oc3cc(-c6ncc7ccccc7n6)cc6c3B5c3c(cc(-c5ncc7ccccc7n5)cc3O6)O4)ncc2c1
• InChI: InChI=1S/C51H24BN3O6.C42H21BN6O3.C33H18BN3O3/c1-4-10-34-31(7-1)46-49(59-34)28(13-16-53-46)25-19-37-43-38(20-25)57-40-22-27(30-15-18-55-48-33-9-3-6-12-36(33)61-51(30)48)24-42-45(40)52(43)44-39(56-37)21-26(23-41(44)58-42)29-14-17-54-47-32-8-2-5-11-35(32)60-50(29)47;1-4-10-28-22(7-1)19-44-40(47-28)25-13-31-37-32(14-25)51-34-16-27(42-46-21-24-9-3-6-12-30(24)49-42)18-36-39(34)43(37)38-33(50-31)15-26(17-35(38)52-36)41-45-20-23-8-2-5-11-29(23)48-41;1-4-10-35-22(7-1)19-13-25-31-26(14-19)39-28-16-21(24-9-3-6-12-37-24)18-30-33(28)34(31)32-27(38-25)15-20(17-29(32)40-30)23-8-2-5-11-36-23/h1-24H;1-21H;1-18H
• InChIKey: RZXJWCPKQAKNOO-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 277.17 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.40
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline?

The IUPAC name of 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline (CID 160775705) is 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline.

What is the SMILES notation for 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline?

The canonical SMILES for 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline is c1ccc(-c2cc3c4c(c2)Oc2cc(-c5ccccn5)cc5c2B4c2c(cc(-c4ccccn4)cc2O5)O3)nc1.c1ccc2c(c1)oc1c(-c3cc4c5c(c3)Oc3cc(-c6ccnc7c6oc6ccccc67)cc6c3B5c3c(cc(-c5ccnc7c5oc5ccccc57)cc3O6)O4)ccnc12.c1ccc2nc(-c3cc4c5c(c3)Oc3cc(-c6ncc7ccccc7n6)cc6c3B5c3c(cc(-c5ncc7ccccc7n5)cc3O6)O4)ncc2c1.

What is the InChIKey of 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline?

The InChIKey is RZXJWCPKQAKNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24BN3O6.C42H21BN6O3.C33H18BN3O3/c1-4-10-34-31(7-1)46-49(59-34)28(13-16-53-46)25-19-37-43-38(20-25)57-40-22-27(30-15-18-55-48-33-9-3-6-12-36(33)61-51(30)48)24-42-45(40)52(43)44-39(56-37)21-26(23-41(44)58-42)29-14-17-54-47-32-8-2-5-11-35(32)60-50(29)47;1-4-10-28-22(7-1)19-44-40(47-28)25-13-31-37-32(14-25)51-34-16-27(42-46-21-24-9-3-6-12-30(24)49-42)18-36-39(34)43(37)38-33(50-31)15-26(17-35(38)52-36)41-45-20-23-8-2-5-11-29(23)48-41;1-4-10-35-22(7-1)19-13-25-31-26(14-19)39-28-16-21(24-9-3-6-12-37-24)18-30-33(28)34(31)32-27(38-25)15-20(17-29(32)40-30)23-8-2-5-11-36-23/h1-24H;1-21H;1-18H.

What are the key properties of 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline?

4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline has a molecular weight of 1969.40 g/mol, XLogP of 24.46, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11,17-bis([1]benzofuro[3,2-b]pyridin-4-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzofuro[3,2-b]pyridine;2-(11,17-dipyridin-2-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyridine;2-[11,17-di(quinazolin-2-yl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]quinazoline is sourced from PubChem (CID 160775705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).