21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C51H35BN2O6 — CID 171403489

About 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 171403489) has the molecular formula C51H35BN2O6 and a molecular weight of 782.66 g/mol. Its IUPAC name is 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171403489
• Molecular Formula: C51H35BN2O6
• Molecular Weight: 782.66 g/mol
• Exact Mass: 782.26
• IUPAC Name: 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1cc4c(cc1B3c1ccc(-c3cc5ccccc5o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1)OCCO4
• InChI: InChI=1S/C51H35BN2O6/c1-30-21-41-51-42(22-30)54(36-14-16-45-48(27-36)56-18-17-55-45)40-29-50-49(57-19-20-58-50)28-38(40)52(51)37-15-13-34(47-26-33-8-3-5-12-44(33)60-47)24-39(37)53(41)35-10-6-9-31(23-35)46-25-32-7-2-4-11-43(32)59-46/h2-16,21-29H,17-20H2,1H3
• InChIKey: FHKVBAQRXULDRE-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 69.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.66
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 171403489) is 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1cc4c(cc1B3c1ccc(-c3cc5ccccc5o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1)OCCO4.

What is the InChIKey of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is FHKVBAQRXULDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35BN2O6/c1-30-21-41-51-42(22-30)54(36-14-16-45-48(27-36)56-18-17-55-45)40-29-50-49(57-19-20-58-50)28-38(40)52(51)37-15-13-34(47-26-33-8-3-5-12-44(33)60-47)24-39(37)53(41)35-10-6-9-31(23-35)46-25-32-7-2-4-11-43(32)59-46/h2-16,21-29H,17-20H2,1H3.

What are the key properties of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 782.66 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).