8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C35H27BN2O4 — CID 171422648

About 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171422648) has the molecular formula C35H27BN2O4 and a molecular weight of 550.42 g/mol. Its IUPAC name is 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171422648
• Molecular Formula: C35H27BN2O4
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.21
• IUPAC Name: 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1ccccc1B3c1ccccc1N2c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H27BN2O4/c1-22-18-29-35-30(19-22)38(24-11-13-32-34(21-24)42-17-15-40-32)28-9-5-3-7-26(28)36(35)25-6-2-4-8-27(25)37(29)23-10-12-31-33(20-23)41-16-14-39-31/h2-13,18-21H,14-17H2,1H3
• InChIKey: MNVHBSAXHZNIAD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171422648) is 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1ccccc1B3c1ccccc1N2c1ccc2c(c1)OCCO2.

What is the InChIKey of 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is MNVHBSAXHZNIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BN2O4/c1-22-18-29-35-30(19-22)38(24-11-13-32-34(21-24)42-17-15-40-32)28-9-5-3-7-26(28)36(35)25-6-2-4-8-27(25)37(29)23-10-12-31-33(20-23)41-16-14-39-31/h2-13,18-21H,14-17H2,1H3.

What are the key properties of 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 550.42 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171422648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).