4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene

C179H178B4N8 — CID 162173114

About 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene

4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene (PubChem CID 162173114) has the molecular formula C179H178B4N8 and a molecular weight of 2484.70 g/mol. Its IUPAC name is 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene.

Molecular Properties

• Compound Name: 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene
• PubChem CID: 162173114
• Molecular Formula: C179H178B4N8
• Molecular Weight: 2484.70 g/mol
• Exact Mass: 2483.45
• IUPAC Name: 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene
• SMILES: CC(C)c1ccc(-c2ccccc2N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccccc4-c4ccc(C(C)C)cc4)c4cc(C(C)C)cc2c43)cc1.CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccccc4-c4ccccc4)c4cc(C(C)C)cc2c43)cc1.Cc1ccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4ccc(C)cc4)c4cc(C(C)C)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(C(C)C)cc2c43)cc1
• InChI: InChI=1S/C57H59BN2.C48H49BN2.2C37H35BN2/c1-35(2)40-19-23-42(24-20-40)47-15-11-13-17-51(47)59-53-29-27-44(37(5)6)31-49(53)58-50-32-45(38(7)8)28-30-54(50)60(56-34-46(39(9)10)33-55(59)57(56)58)52-18-14-12-16-48(52)43-25-21-41(22-26-43)36(3)4;1-30(2)34-18-22-39(23-19-34)50-44-24-20-36(31(3)4)26-41(44)49-42-27-37(32(5)6)21-25-45(42)51(47-29-38(33(7)8)28-46(50)48(47)49)43-17-13-12-16-40(43)35-14-10-9-11-15-35;1-23(2)28-21-35-37-36(22-28)40(30-15-9-25(4)10-16-30)34-18-12-27(6)20-32(34)38(37)31-19-26(5)11-17-33(31)39(35)29-13-7-24(3)8-14-29;1-23(2)28-21-35-37-36(22-28)40(30-15-9-25(4)10-16-30)34-20-27(6)12-18-32(34)38(37)31-17-11-26(5)19-33(31)39(35)29-13-7-24(3)8-14-29/h11-39H,1-10H3;9-33H,1-8H3;2*7-23H,1-6H3
• InChIKey: ZOAWFDGFKKRVOC-UHFFFAOYSA-N
• XLogP: 42.90
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2484.70
LogP ≤ 5	42.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene?

The IUPAC name of 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene (CID 162173114) is 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene.

What is the SMILES notation for 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene?

The canonical SMILES for 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene is CC(C)c1ccc(-c2ccccc2N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccccc4-c4ccc(C(C)C)cc4)c4cc(C(C)C)cc2c43)cc1.CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccccc4-c4ccccc4)c4cc(C(C)C)cc2c43)cc1.Cc1ccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4ccc(C)cc4)c4cc(C(C)C)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(C(C)C)cc2c43)cc1.

What is the InChIKey of 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene?

The InChIKey is ZOAWFDGFKKRVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2.C48H49BN2.2C37H35BN2/c1-35(2)40-19-23-42(24-20-40)47-15-11-13-17-51(47)59-53-29-27-44(37(5)6)31-49(53)58-50-32-45(38(7)8)28-30-54(50)60(56-34-46(39(9)10)33-55(59)57(56)58)52-18-14-12-16-48(52)43-25-21-41(22-26-43)36(3)4;1-30(2)34-18-22-39(23-19-34)50-44-24-20-36(31(3)4)26-41(44)49-42-27-37(32(5)6)21-25-45(42)51(47-29-38(33(7)8)28-46(50)48(47)49)43-17-13-12-16-40(43)35-14-10-9-11-15-35;1-23(2)28-21-35-37-36(22-28)40(30-15-9-25(4)10-16-30)34-18-12-27(6)20-32(34)38(37)31-19-26(5)11-17-33(31)39(35)29-13-7-24(3)8-14-29;1-23(2)28-21-35-37-36(22-28)40(30-15-9-25(4)10-16-30)34-20-27(6)12-18-32(34)38(37)31-17-11-26(5)19-33(31)39(35)29-13-7-24(3)8-14-29/h11-39H,1-10H3;9-33H,1-8H3;2*7-23H,1-6H3.

What are the key properties of 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene?

4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene has a molecular weight of 2484.70 g/mol, XLogP of 42.90, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;5,17-dimethyl-8,14-bis(4-methylphenyl)-11-propan-2-yl-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;8-(2-phenylphenyl)-4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-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;4,11,18-tri(propan-2-yl)-8,14-bis[2-(4-propan-2-ylphenyl)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-nonaene is sourced from PubChem (CID 162173114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).