8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C164H136B4N4O4 — CID 157452409

About 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 157452409) has the molecular formula C164H136B4N4O4 and a molecular weight of 2270.16 g/mol. Its IUPAC name is 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 157452409
• Molecular Formula: C164H136B4N4O4
• Molecular Weight: 2270.16 g/mol
• Exact Mass: 2269.09
• IUPAC Name: 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1cc(C(C)C)ccc1N2c1cc(-c2ccccc2C)cc(-c2ccccc2C)c1.Cc1ccccc1-c1cc(-c2ccccc2C)cc(N2c3ccc(C(C)C)cc3B3c4ccc(-c5ccccc5)cc4N(c4ccc(C(C)C)cc4)c4cc(C(C)C)cc2c43)c1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3
• InChI: InChI=1S/C59H55BN2.C57H51BN2.C30H19BO2.C18H11BO2/c1-37(2)42-22-26-49(27-23-42)61-56-34-45(43-18-10-9-11-19-43)24-28-53(56)60-54-33-44(38(3)4)25-29-55(54)62(58-36-46(39(5)6)35-57(61)59(58)60)50-31-47(51-20-14-12-16-40(51)7)30-48(32-50)52-21-15-13-17-41(52)8;1-36(2)41-21-25-47(26-22-41)59-54-35-44(42-17-9-8-10-18-42)23-27-51(54)58-52-34-43(37(3)4)24-28-53(52)60(56-30-38(5)29-55(59)57(56)58)48-32-45(49-19-13-11-15-39(49)6)31-46(33-48)50-20-14-12-16-40(50)7;1-3-8-20(9-4-1)22-14-16-24-28(18-22)32-26-12-7-13-27-30(26)31(24)25-17-15-23(19-29(25)33-27)21-10-5-2-6-11-21;1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19/h9-39H,1-8H3;8-37H,1-7H3;1-19H;1-11H
• InChIKey: BSYLIAWJDPSBTL-UHFFFAOYSA-N
• XLogP: 36.86
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2270.16
LogP ≤ 5	36.86
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 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 157452409) is 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1cc(C(C)C)ccc1N2c1cc(-c2ccccc2C)cc(-c2ccccc2C)c1.Cc1ccccc1-c1cc(-c2ccccc2C)cc(N2c3ccc(C(C)C)cc3B3c4ccc(-c5ccccc5)cc4N(c4ccc(C(C)C)cc4)c4cc(C(C)C)cc2c43)c1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccccc1O3.

What is the InChIKey of 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is BSYLIAWJDPSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2.C57H51BN2.C30H19BO2.C18H11BO2/c1-37(2)42-22-26-49(27-23-42)61-56-34-45(43-18-10-9-11-19-43)24-28-53(56)60-54-33-44(38(3)4)25-29-55(54)62(58-36-46(39(5)6)35-57(61)59(58)60)50-31-47(51-20-14-12-16-40(51)7)30-48(32-50)52-21-15-13-17-41(52)8;1-36(2)41-21-25-47(26-22-41)59-54-35-44(42-17-9-8-10-18-42)23-27-51(54)58-52-34-43(37(3)4)24-28-53(52)60(56-30-38(5)29-55(59)57(56)58)48-32-45(49-19-13-11-15-39(49)6)31-46(33-48)50-20-14-12-16-40(50)7;1-3-8-20(9-4-1)22-14-16-24-28(18-22)32-26-12-7-13-27-30(26)31(24)25-17-15-23(19-29(25)33-27)21-10-5-2-6-11-21;1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19/h9-39H,1-8H3;8-37H,1-7H3;1-19H;1-11H.

What are the key properties of 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 2270.16 g/mol, XLogP of 36.86, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-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;8-[3,5-bis(2-methylphenyl)phenyl]-17-phenyl-4,11-di(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;8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 157452409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).