4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene

C104H87B3N6 — CID 164840926

About 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene

4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene (PubChem CID 164840926) has the molecular formula C104H87B3N6 and a molecular weight of 1453.32 g/mol. Its IUPAC name is 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene.

Molecular Properties

• Compound Name: 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene
• PubChem CID: 164840926
• Molecular Formula: C104H87B3N6
• Molecular Weight: 1453.32 g/mol
• Exact Mass: 1452.73
• IUPAC Name: 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(c5ccc6c(c5)B5c7cc(C)ccc7N(c7ccc(C)cc7)c7cc(C)cc(c75)N6c5ccc(C)cc5)c5ccc6c(c5)B5c7cc(C)ccc7N(c7ccc(C)cc7)c7cc(C)cc(c75)N6c5ccc(C)cc5)ccc4N(c4ccc(C)cc4)c4cc(C)cc2c43)cc1
• InChI: InChI=1S/C104H87B3N6/c1-62-14-32-77(33-15-62)108-89-44-26-68(7)50-83(89)105-86-59-74(29-47-92(86)111(80-38-20-65(4)21-39-80)98-56-71(10)53-95(108)101(98)105)104(13,75-30-48-93-87(60-75)106-84-51-69(8)27-45-90(84)109(78-34-16-63(2)17-35-78)96-54-72(11)57-99(102(96)106)112(93)81-40-22-66(5)23-41-81)76-31-49-94-88(61-76)107-85-52-70(9)28-46-91(85)110(79-36-18-64(3)19-37-79)97-55-73(12)58-100(103(97)107)113(94)82-42-24-67(6)25-43-82/h14-61H,1-13H3
• InChIKey: JLDGDWFOEMDZQN-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.32
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene?

The IUPAC name of 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene (CID 164840926) is 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene.

What is the SMILES notation for 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene?

The canonical SMILES for 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene is Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(c5ccc6c(c5)B5c7cc(C)ccc7N(c7ccc(C)cc7)c7cc(C)cc(c75)N6c5ccc(C)cc5)c5ccc6c(c5)B5c7cc(C)ccc7N(c7ccc(C)cc7)c7cc(C)cc(c75)N6c5ccc(C)cc5)ccc4N(c4ccc(C)cc4)c4cc(C)cc2c43)cc1.

What is the InChIKey of 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene?

The InChIKey is JLDGDWFOEMDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H87B3N6/c1-62-14-32-77(33-15-62)108-89-44-26-68(7)50-83(89)105-86-59-74(29-47-92(86)111(80-38-20-65(4)21-39-80)98-56-71(10)53-95(108)101(98)105)104(13,75-30-48-93-87(60-75)106-84-51-69(8)27-45-90(84)109(78-34-16-63(2)17-35-78)96-54-72(11)57-99(102(96)106)112(93)81-40-22-66(5)23-41-81)76-31-49-94-88(61-76)107-85-52-70(9)28-46-91(85)110(79-36-18-64(3)19-37-79)97-55-73(12)58-100(103(97)107)113(94)82-42-24-67(6)25-43-82/h14-61H,1-13H3.

What are the key properties of 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene?

4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene has a molecular weight of 1453.32 g/mol, XLogP of 20.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,1-bis[11,18-dimethyl-8,14-bis(4-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-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-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-nonaene is sourced from PubChem (CID 164840926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).