N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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

C58H50BN3O — CID 167359812

About N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 167359812) has the molecular formula C58H50BN3O and a molecular weight of 815.87 g/mol. Its IUPAC name is N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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: 167359812
• Molecular Formula: C58H50BN3O
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.40
• IUPAC Name: N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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: Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)cc2c43)cc1
• InChI: InChI=1S/C58H50BN3O/c1-37-21-27-43(28-22-37)61-51-31-25-39(3)33-49(51)59-50-34-40(4)26-32-52(50)62(44-29-23-38(2)24-30-44)55-36-45(35-54(61)56(55)59)60(42-15-9-6-10-16-42)53-20-12-19-48-47-18-11-17-46(57(47)63-58(48)53)41-13-7-5-8-14-41/h6,9-12,15-36,41H,5,7-8,13-14H2,1-4H3
• InChIKey: SHKRKOHHUWYIOI-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	14.42
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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 167359812) is N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)cc2c43)cc1.

What is the InChIKey of N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 SHKRKOHHUWYIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50BN3O/c1-37-21-27-43(28-22-37)61-51-31-25-39(3)33-49(51)59-50-34-40(4)26-32-52(50)62(44-29-23-38(2)24-30-44)55-36-45(35-54(61)56(55)59)60(42-15-9-6-10-16-42)53-20-12-19-48-47-18-11-17-46(57(47)63-58(48)53)41-13-7-5-8-14-41/h6,9-12,15-36,41H,5,7-8,13-14H2,1-4H3.

What are the key properties of N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 815.87 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-cyclohexyldibenzofuran-4-yl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-8,14-diaza-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 167359812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).