4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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

C52H46BF4N3 — CID 163502653

About 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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

4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 163502653) has the molecular formula C52H46BF4N3 and a molecular weight of 799.77 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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: 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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: 163502653
• Molecular Formula: C52H46BF4N3
• Molecular Weight: 799.77 g/mol
• Exact Mass: 799.37
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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: Cc1ccccc1N(c1cc2c3c(c1)N(c1ccc(F)cc1F)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(F)cc1F)c1ccccc1C
• InChI: InChI=1S/C52H46BF4N3/c1-31-13-9-11-15-42(31)58(43-16-12-10-14-32(43)2)37-29-48-50-49(30-37)60(47-24-20-36(55)28-41(47)57)45-22-18-34(52(6,7)8)26-39(45)53(50)38-25-33(51(3,4)5)17-21-44(38)59(48)46-23-19-35(54)27-40(46)56/h9-30H,1-8H3
• InChIKey: CWBBZSXTQGZBKS-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.77
LogP ≤ 5	13.01
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 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 163502653) is 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 Cc1ccccc1N(c1cc2c3c(c1)N(c1ccc(F)cc1F)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(F)cc1F)c1ccccc1C.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 CWBBZSXTQGZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46BF4N3/c1-31-13-9-11-15-42(31)58(43-16-12-10-14-32(43)2)37-29-48-50-49(30-37)60(47-24-20-36(55)28-41(47)57)45-22-18-34(52(6,7)8)26-39(45)53(50)38-25-33(51(3,4)5)17-21-44(38)59(48)46-23-19-35(54)27-40(46)56/h9-30H,1-8H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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?

4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 799.77 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(2,4-difluorophenyl)-N,N-bis(2-methylphenyl)-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 163502653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).