5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C46H29BN2O — CID 153317314

About 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153317314) has the molecular formula C46H29BN2O and a molecular weight of 636.56 g/mol. Its IUPAC name is 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153317314
• Molecular Formula: C46H29BN2O
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.24
• IUPAC Name: 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccc(-c5cc6oc7ccccc7c6c6ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C46H29BN2O/c1-3-14-31(15-4-1)48-39-22-11-10-21-37(39)47-38-27-26-30(28-42(38)49(32-16-5-2-6-17-32)41-24-13-23-40(48)46(41)47)36-29-44-45(34-19-8-7-18-33(34)36)35-20-9-12-25-43(35)50-44/h1-29H
• InChIKey: OQXXHFWQCLXAGJ-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153317314) is 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccc(-c5cc6oc7ccccc7c6c6ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is OQXXHFWQCLXAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN2O/c1-3-14-31(15-4-1)48-39-22-11-10-21-37(39)47-38-27-26-30(28-42(38)49(32-16-5-2-6-17-32)41-24-13-23-40(48)46(41)47)36-29-44-45(34-19-8-7-18-33(34)36)35-20-9-12-25-43(35)50-44/h1-29H.

What are the key properties of 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 636.56 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153317314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).