11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C166H141B4N9 — CID 159303248

About 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 159303248) has the molecular formula C166H141B4N9 and a molecular weight of 2305.26 g/mol. Its IUPAC name is 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 159303248
• Molecular Formula: C166H141B4N9
• Molecular Weight: 2305.26 g/mol
• Exact Mass: 2304.17
• IUPAC Name: 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)cc1.[C-]#[N+]c1cccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)c1.c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)cc2)cc1.c1ccc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(C67CC8CC(CC(C8)C6)C7)cc3c54)c2)cc1
• InChI: InChI=1S/C46H39BN2.C42H35BN2.C41H37BN2.C37H30BN3/c1-3-12-34(13-4-1)35-14-11-17-38(25-35)49-42-21-10-8-19-40(42)47-39-18-7-9-20-41(39)48(37-15-5-2-6-16-37)43-26-36(27-44(49)45(43)47)46-28-31-22-32(29-46)24-33(23-31)30-46;1-4-14-30(15-5-1)32-24-26-35(27-25-32)45-39-23-13-11-21-37(39)43-36-20-10-12-22-38(36)44(34-18-8-3-9-19-34)40-28-33(29-41(45)42(40)43)31-16-6-2-7-17-31;1-27-15-17-33(18-16-27)44-37-14-8-6-12-35(37)42-34-11-5-7-13-36(34)43(32-9-3-2-4-10-32)38-22-31(23-39(44)40(38)42)41-24-28-19-29(25-41)21-30(20-28)26-41;1-39-28-15-12-18-30(25-28)41-34-22-11-9-20-32(34)38-31-19-8-10-21-33(31)40(29-16-6-3-7-17-29)35-23-27(24-36(41)37(35)38)26-13-4-2-5-14-26/h1-21,25-27,31-33H,22-24,28-30H2;1,3-5,8-15,18-29,31H,2,6-7,16-17H2;2-18,22-23,28-30H,19-21,24-26H2,1H3;3,6-12,15-26H,2,4-5,13-14H2
• InChIKey: LBPCTVXWGZKHTA-UHFFFAOYSA-N
• XLogP: 36.30
• TPSA: 30.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2305.26
LogP ≤ 5	36.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 159303248) is 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)cc1.[C-]#[N+]c1cccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)c1.c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)cc2)cc1.c1ccc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(C67CC8CC(CC(C8)C6)C7)cc3c54)c2)cc1.

What is the InChIKey of 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is LBPCTVXWGZKHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2.C42H35BN2.C41H37BN2.C37H30BN3/c1-3-12-34(13-4-1)35-14-11-17-38(25-35)49-42-21-10-8-19-40(42)47-39-18-7-9-20-41(39)48(37-15-5-2-6-16-37)43-26-36(27-44(49)45(43)47)46-28-31-22-32(29-46)24-33(23-31)30-46;1-4-14-30(15-5-1)32-24-26-35(27-25-32)45-39-23-13-11-21-37(39)43-36-20-10-12-22-38(36)44(34-18-8-3-9-19-34)40-28-33(29-41(45)42(40)43)31-16-6-2-7-17-31;1-27-15-17-33(18-16-27)44-37-14-8-6-12-35(37)42-34-11-5-7-13-36(34)43(32-9-3-2-4-10-32)38-22-31(23-39(44)40(38)42)41-24-28-19-29(25-41)21-30(20-28)26-41;1-39-28-15-12-18-30(25-28)41-34-22-11-9-20-32(34)38-31-19-8-10-21-33(31)40(29-16-6-3-7-17-29)35-23-27(24-36(41)37(35)38)26-13-4-2-5-14-26/h1-21,25-27,31-33H,22-24,28-30H2;1,3-5,8-15,18-29,31H,2,6-7,16-17H2;2-18,22-23,28-30H,19-21,24-26H2,1H3;3,6-12,15-26H,2,4-5,13-14H2.

What are the key properties of 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 2305.26 g/mol, XLogP of 36.30, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159303248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).