N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine

C201H139B4N21 — CID 160601434

About N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine

N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine (PubChem CID 160601434) has the molecular formula C201H139B4N21 and a molecular weight of 2891.72 g/mol. Its IUPAC name is N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine
• PubChem CID: 160601434
• Molecular Formula: C201H139B4N21
• Molecular Weight: 2891.72 g/mol
• Exact Mass: 2890.19
• IUPAC Name: N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine
• SMILES: c1ccc(-c2ccc3c(c2)N(c2cnccn2)c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.c1ccc(-c2cccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cnc(-c6ccccc6)cn5)c5cccc3c54)c2)cc1.c1ccc(-c2cnc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)nc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2cnc(-c3ccncc3)nc2)cc1
• InChI: InChI=1S/C58H40BN5.C52H36BN5.C46H32BN5.C45H31BN6/c1-6-18-41(19-7-1)44-24-16-29-48(36-44)63-53-30-17-31-54-58(53)59(51-35-33-49(38-56(51)63)62(46-25-12-4-13-26-46)47-27-14-5-15-28-47)50-34-32-45(42-20-8-2-9-21-42)37-55(50)64(54)57-40-60-52(39-61-57)43-22-10-3-11-23-43;1-6-17-37(18-7-1)39-29-31-45-49(33-39)58(52-54-35-40(36-55-52)38-19-8-2-9-20-38)48-28-16-27-47-51(48)53(45)46-32-30-44(34-50(46)57(47)43-25-14-5-15-26-43)56(41-21-10-3-11-22-41)42-23-12-4-13-24-42;1-5-14-33(15-6-1)34-24-26-39-43(30-34)52(45-32-48-28-29-49-45)42-23-13-22-41-46(42)47(39)40-27-25-38(31-44(40)51(41)37-20-11-4-12-21-37)50(35-16-7-2-8-17-35)36-18-9-3-10-19-36;1-4-13-33(14-5-1)50(34-15-6-2-7-16-34)36-23-24-39-43(29-36)51(35-17-8-3-9-18-35)41-21-12-22-42-44(41)46(39)38-19-10-11-20-40(38)52(42)37-30-48-45(49-31-37)32-25-27-47-28-26-32/h1-40H;1-36H;1-32H;1-31H
• InChIKey: REIFBLLNVAZKFU-UHFFFAOYSA-N
• XLogP: 43.18
• TPSA: 154.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2891.72
LogP ≤ 5	43.18
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 N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine?

The IUPAC name of N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine (CID 160601434) is N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine.

What is the SMILES notation for N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine?

The canonical SMILES for N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine is c1ccc(-c2ccc3c(c2)N(c2cnccn2)c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.c1ccc(-c2cccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cnc(-c6ccccc6)cn5)c5cccc3c54)c2)cc1.c1ccc(-c2cnc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)nc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2cnc(-c3ccncc3)nc2)cc1.

What is the InChIKey of N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine?

The InChIKey is REIFBLLNVAZKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40BN5.C52H36BN5.C46H32BN5.C45H31BN6/c1-6-18-41(19-7-1)44-24-16-29-48(36-44)63-53-30-17-31-54-58(53)59(51-35-33-49(38-56(51)63)62(46-25-12-4-13-26-46)47-27-14-5-15-28-47)50-34-32-45(42-20-8-2-9-21-42)37-55(50)64(54)57-40-60-52(39-61-57)43-22-10-3-11-23-43;1-6-17-37(18-7-1)39-29-31-45-49(33-39)58(52-54-35-40(36-55-52)38-19-8-2-9-20-38)48-28-16-27-47-51(48)53(45)46-32-30-44(34-50(46)57(47)43-25-14-5-15-26-43)56(41-21-10-3-11-22-41)42-23-12-4-13-24-42;1-5-14-33(15-6-1)34-24-26-39-43(30-34)52(45-32-48-28-29-49-45)42-23-13-22-41-46(42)47(39)40-27-25-38(31-44(40)51(41)37-20-11-4-12-21-37)50(35-16-7-2-8-17-35)36-18-9-3-10-19-36;1-4-13-33(14-5-1)50(34-15-6-2-7-16-34)36-23-24-39-43(29-36)51(35-17-8-3-9-18-35)41-21-12-22-42-44(41)46(39)38-19-10-11-20-40(38)52(42)37-30-48-45(49-31-37)32-25-27-47-28-26-32/h1-40H;1-36H;1-32H;1-31H.

What are the key properties of N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine?

N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine has a molecular weight of 2891.72 g/mol, XLogP of 43.18, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,17-tetraphenyl-14-(5-phenylpyrimidin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8,17-tetraphenyl-14-pyrazin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,17-triphenyl-8-(3-phenylphenyl)-14-(5-phenylpyrazin-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine;N,N,8-triphenyl-14-(2-pyridin-4-ylpyrimidin-5-yl)-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-nonaen-5-amine is sourced from PubChem (CID 160601434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).