5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)

C228H168B5N21 — CID 160947572

About 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)

5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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) (PubChem CID 160947572) has the molecular formula C228H168B5N21 and a molecular weight of 3256.06 g/mol. Its IUPAC name is 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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).

Molecular Properties

• Compound Name: 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)
• PubChem CID: 160947572
• Molecular Formula: C228H168B5N21
• Molecular Weight: 3256.06 g/mol
• Exact Mass: 3254.43
• IUPAC Name: 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1-c1ccccn1)c1ccccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccn2)c2ccccc2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccn2)c2ccccc2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4c(-c5ccccn5)cccc4-c4ccccn4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4c(-c5ccccn5)cccc4-c4ccccn4)c4cccc2c43)cc1
• InChI: InChI=1S/2C52H36BN5.C44H42BN3.2C40H27BN4/c2*1-3-19-37(20-4-1)56(38-21-5-2-6-22-38)39-35-50-52-51(36-39)58(47-30-12-8-24-41(47)45-28-16-18-34-55-45)49-32-14-10-26-43(49)53(52)42-25-9-13-31-48(42)57(50)46-29-11-7-23-40(46)44-27-15-17-33-54-44;1-29-26-40-42-41(27-29)48(37-17-10-8-14-33(37)36-16-12-13-25-46-36)38-18-11-9-15-34(38)45(42)35-24-21-31(44(5,6)7)28-39(35)47(40)32-22-19-30(20-23-32)43(2,3)4;2*1-2-14-28(15-3-1)44-35-22-6-4-18-31(35)41-32-19-5-7-23-36(32)45(38-25-13-24-37(44)39(38)41)40-29(33-20-8-10-26-42-33)16-12-17-30(40)34-21-9-11-27-43-34/h2*1-36H;8-28H,1-7H3;2*1-27H
• InChIKey: SVHYETQLEUQTPQ-UHFFFAOYSA-N
• XLogP: 48.25
• TPSA: 154.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3256.06
LogP ≤ 5	48.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)?

The IUPAC name of 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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) (CID 160947572) is 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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).

What is the SMILES notation for 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)?

The canonical SMILES for 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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) is Cc1cc2c3c(c1)N(c1ccccc1-c1ccccn1)c1ccccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccn2)c2ccccc2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccn2)c2ccccc2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4c(-c5ccccn5)cccc4-c4ccccn4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4c(-c5ccccn5)cccc4-c4ccccn4)c4cccc2c43)cc1.

What is the InChIKey of 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)?

The InChIKey is SVHYETQLEUQTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H36BN5.C44H42BN3.2C40H27BN4/c2*1-3-19-37(20-4-1)56(38-21-5-2-6-22-38)39-35-50-52-51(36-39)58(47-30-12-8-24-41(47)45-28-16-18-34-55-45)49-32-14-10-26-43(49)53(52)42-25-9-13-31-48(42)57(50)46-29-11-7-23-40(46)44-27-15-17-33-54-44;1-29-26-40-42-41(27-29)48(37-17-10-8-14-33(37)36-16-12-13-25-46-36)38-18-11-9-15-34(38)45(42)35-24-21-31(44(5,6)7)28-39(35)47(40)32-22-19-30(20-23-32)43(2,3)4;2*1-2-14-28(15-3-1)44-35-22-6-4-18-31(35)41-32-19-5-7-23-36(32)45(38-25-13-24-37(44)39(38)41)40-29(33-20-8-10-26-42-33)16-12-17-30(40)34-21-9-11-27-43-34/h2*1-36H;8-28H,1-7H3;2*1-27H.

What are the key properties of 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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)?

5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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) has a molecular weight of 3256.06 g/mol, XLogP of 48.25, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;bis(N,N-diphenyl-8,14-bis(2-pyridin-2-ylphenyl)-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-nonaen-11-amine);bis(8-(2,6-dipyridin-2-ylphenyl)-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) is sourced from PubChem (CID 160947572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).