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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene

C165H90B3N9O12 — CID 158087390

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene (PubChem CID 158087390) has the molecular formula C165H90B3N9O12 and a molecular weight of 2423.02 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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene.

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene
• PubChem CID: 158087390
• Molecular Formula: C165H90B3N9O12
• Molecular Weight: 2423.02 g/mol
• Exact Mass: 2421.70
• 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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene
• SMILES: c1ccc(-c2ccc(-c3cc4c5c(c3)Oc3cc(-c6ccc(-c7ccccc7)cc6)cc6c3B5c3c(cc(-c5ccc(-c7ccccc7)cc5)cc3O6)O4)cc2)cc1.c1ccc(-c2ncnc3ccc(-c4cc5c6c(c4)Oc4cc(-c7ccc8ncnc(-c9ccccc9)c8c7)cc7c4B6c4c(cc(-c6ccc8ncnc(-c9ccccc9)c8c6)cc4O7)O5)cc23)cc1.c1ccc2c(c1)oc1c(-c3cc4c5c(c3)Oc3cc(-c6ccnc7c6oc6ccccc67)cc6c3B5c3c(cc(-c5ccnc7c5oc5ccccc57)cc3O6)O4)ccnc12
• InChI: InChI=1S/C60H33BN6O3.C54H33BO3.C51H24BN3O6/c1-4-10-34(11-5-1)58-43-22-37(16-19-46(43)62-31-65-58)40-25-49-55-50(26-40)69-52-28-42(39-18-21-48-45(24-39)60(67-33-64-48)36-14-8-3-9-15-36)30-54-57(52)61(55)56-51(68-49)27-41(29-53(56)70-54)38-17-20-47-44(23-38)59(66-32-63-47)35-12-6-2-7-13-35;1-4-10-34(11-5-1)37-16-22-40(23-17-37)43-28-46-52-47(29-43)57-49-31-45(42-26-20-39(21-27-42)36-14-8-3-9-15-36)33-51-54(49)55(52)53-48(56-46)30-44(32-50(53)58-51)41-24-18-38(19-25-41)35-12-6-2-7-13-35;1-4-10-34-31(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/h1-33H;1-33H;1-24H
• InChIKey: FNRGYQYLNDILCE-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 238.50 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.02
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene?

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene (CID 158087390) 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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene.

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene?

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene is c1ccc(-c2ccc(-c3cc4c5c(c3)Oc3cc(-c6ccc(-c7ccccc7)cc6)cc6c3B5c3c(cc(-c5ccc(-c7ccccc7)cc5)cc3O6)O4)cc2)cc1.c1ccc(-c2ncnc3ccc(-c4cc5c6c(c4)Oc4cc(-c7ccc8ncnc(-c9ccccc9)c8c7)cc7c4B6c4c(cc(-c6ccc8ncnc(-c9ccccc9)c8c6)cc4O7)O5)cc23)cc1.c1ccc2c(c1)oc1c(-c3cc4c5c(c3)Oc3cc(-c6ccnc7c6oc6ccccc67)cc6c3B5c3c(cc(-c5ccnc7c5oc5ccccc57)cc3O6)O4)ccnc12.

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene?

The InChIKey is FNRGYQYLNDILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33BN6O3.C54H33BO3.C51H24BN3O6/c1-4-10-34(11-5-1)58-43-22-37(16-19-46(43)62-31-65-58)40-25-49-55-50(26-40)69-52-28-42(39-18-21-48-45(24-39)60(67-33-64-48)36-14-8-3-9-15-36)30-54-57(52)61(55)56-51(68-49)27-41(29-53(56)70-54)38-17-20-47-44(23-38)59(66-32-63-47)35-12-6-2-7-13-35;1-4-10-34(11-5-1)37-16-22-40(23-17-37)43-28-46-52-47(29-43)57-49-31-45(42-26-20-39(21-27-42)36-14-8-3-9-15-36)33-51-54(49)55(52)53-48(56-46)30-44(32-50(53)58-51)41-24-18-38(19-25-41)35-12-6-2-7-13-35;1-4-10-34-31(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/h1-33H;1-33H;1-24H.

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene?

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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene has a molecular weight of 2423.02 g/mol, XLogP of 36.28, 15 rotatable bonds, 0 hydrogen bond donors, and 21 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;6-[11,17-bis(4-phenylquinazolin-6-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]-4-phenylquinazoline;5,11,17-tris(4-phenylphenyl)-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-nonaene is sourced from PubChem (CID 158087390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).