8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C50H29BN2O2 — CID 153317348

About 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 153317348) has the molecular formula C50H29BN2O2 and a molecular weight of 700.61 g/mol. Its IUPAC name is 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 153317348
• Molecular Formula: C50H29BN2O2
• Molecular Weight: 700.61 g/mol
• Exact Mass: 700.23
• IUPAC Name: 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc2c(c1)B1c3ccccc3N(c3ccc4oc5c6ccccc6ccc5c4c3)c3cccc(c31)N2c1ccc2oc3c4ccccc4ccc3c2c1
• InChI: InChI=1S/C50H29BN2O2/c1-3-12-34-30(10-1)20-24-36-38-28-32(22-26-46(38)54-49(34)36)52-42-16-7-5-14-40(42)51-41-15-6-8-17-43(41)53(45-19-9-18-44(52)48(45)51)33-23-27-47-39(29-33)37-25-21-31-11-2-4-13-35(31)50(37)55-47/h1-29H
• InChIKey: UHHYVLHZEAFLQG-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.61
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 153317348) is 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc2c(c1)B1c3ccccc3N(c3ccc4oc5c6ccccc6ccc5c4c3)c3cccc(c31)N2c1ccc2oc3c4ccccc4ccc3c2c1.

What is the InChIKey of 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is UHHYVLHZEAFLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29BN2O2/c1-3-12-34-30(10-1)20-24-36-38-28-32(22-26-46(38)54-49(34)36)52-42-16-7-5-14-40(42)51-41-15-6-8-17-43(41)53(45-19-9-18-44(52)48(45)51)33-23-27-47-39(29-33)37-25-21-31-11-2-4-13-35(31)50(37)55-47/h1-29H.

What are the key properties of 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 700.61 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153317348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).