N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C49H32BNO3 — CID 149226486

About N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 149226486) has the molecular formula C49H32BNO3 and a molecular weight of 693.61 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 149226486
• Molecular Formula: C49H32BNO3
• Molecular Weight: 693.61 g/mol
• Exact Mass: 693.25
• IUPAC Name: N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)Oc1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)cc1O2)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C49H32BNO3/c1-31-13-8-10-20-41(31)51(42-21-12-19-38-37-18-9-11-22-43(37)54-49(38)42)36-29-46-48-47(30-36)53-45-28-35(33-16-6-3-7-17-33)24-26-40(45)50(48)39-25-23-34(27-44(39)52-46)32-14-4-2-5-15-32/h2-30H,1H3
• InChIKey: XJLRKBOILFJLAZ-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 34.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.61
LogP ≤ 5	11.43
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 N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 149226486) is N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is Cc1ccccc1N(c1cc2c3c(c1)Oc1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)cc1O2)c1cccc2c1oc1ccccc12.

What is the InChIKey of N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is XJLRKBOILFJLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32BNO3/c1-31-13-8-10-20-41(31)51(42-21-12-19-38-37-18-9-11-22-43(37)54-49(38)42)36-29-46-48-47(30-36)53-45-28-35(33-16-6-3-7-17-33)24-26-40(45)50(48)39-25-23-34(27-44(39)52-46)32-14-4-2-5-15-32/h2-30H,1H3.

What are the key properties of N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 693.61 g/mol, XLogP of 11.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 149226486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).