N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene

C169H152B4N10 — CID 164956171

About N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene

N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene (PubChem CID 164956171) has the molecular formula C169H152B4N10 and a molecular weight of 2366.39 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene
• PubChem CID: 164956171
• Molecular Formula: C169H152B4N10
• Molecular Weight: 2366.39 g/mol
• Exact Mass: 2365.26
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)cc5cccc(c52)B4c2cccc4c2N3C2(C)CCCCC42C)cc1.CC12CCCCC1(C)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)c1cccc2cc(-c3ccccc3)n-4c12.CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1cccc2cc(-c3ccccc3)n-4c12.Cc1cc2c3c(c1)-n1c(-c4ccccc4)cc4cccc(c41)B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C54H54BN3.C46H38BN3.C35H31BN2.C34H29BN2/c1-51(2,3)37-22-26-39(27-23-37)56(40-28-24-38(25-29-40)52(4,5)6)41-33-46-48-47(34-41)58-50-42(53(7)30-12-13-31-54(53,58)8)19-15-21-44(50)55(48)43-20-14-18-36-32-45(57(46)49(36)43)35-16-10-9-11-17-35;1-45-26-12-13-27-46(45,2)50-41-30-35(48(33-19-8-4-9-20-33)34-21-10-5-11-22-34)29-40-42(41)47(38-25-15-23-36(45)44(38)50)37-24-14-18-32-28-39(49(40)43(32)37)31-16-6-3-7-17-31;1-22-19-29-31-30(20-22)38-33-25(34(2)17-7-8-18-35(34,38)3)14-10-16-27(33)36(31)26-15-9-13-24-21-28(37(29)32(24)26)23-11-5-4-6-12-23;1-33-19-6-7-20-34(33,2)37-28-18-10-17-27-30(28)35(26-16-9-14-24(33)32(26)37)25-15-8-13-23-21-29(36(27)31(23)25)22-11-4-3-5-12-22/h9-11,14-29,32-34H,12-13,30-31H2,1-8H3;3-11,14-25,28-30H,12-13,26-27H2,1-2H3;4-6,9-16,19-21H,7-8,17-18H2,1-3H3;3-5,8-18,21H,6-7,19-20H2,1-2H3
• InChIKey: BEVRATCWFFUTNM-UHFFFAOYSA-N
• XLogP: 34.57
• TPSA: 39.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2366.39
LogP ≤ 5	34.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene (CID 164956171) is N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)cc5cccc(c52)B4c2cccc4c2N3C2(C)CCCCC42C)cc1.CC12CCCCC1(C)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)c1cccc2cc(-c3ccccc3)n-4c12.CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1cccc2cc(-c3ccccc3)n-4c12.Cc1cc2c3c(c1)-n1c(-c4ccccc4)cc4cccc(c41)B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene?

The InChIKey is BEVRATCWFFUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54BN3.C46H38BN3.C35H31BN2.C34H29BN2/c1-51(2,3)37-22-26-39(27-23-37)56(40-28-24-38(25-29-40)52(4,5)6)41-33-46-48-47(34-41)58-50-42(53(7)30-12-13-31-54(53,58)8)19-15-21-44(50)55(48)43-20-14-18-36-32-45(57(46)49(36)43)35-16-10-9-11-17-35;1-45-26-12-13-27-46(45,2)50-41-30-35(48(33-19-8-4-9-20-33)34-21-10-5-11-22-34)29-40-42(41)47(38-25-15-23-36(45)44(38)50)37-24-14-18-32-28-39(49(40)43(32)37)31-16-6-3-7-17-31;1-22-19-29-31-30(20-22)38-33-25(34(2)17-7-8-18-35(34,38)3)14-10-16-27(33)36(31)26-15-9-13-24-21-28(37(29)32(24)26)23-11-5-4-6-12-23;1-33-19-6-7-20-34(33,2)37-28-18-10-17-27-30(28)35(26-16-9-14-24(33)32(26)37)25-15-8-13-23-21-29(36(27)31(23)25)22-11-4-3-5-12-22/h9-11,14-29,32-34H,12-13,30-31H2,1-8H3;3-11,14-25,28-30H,12-13,26-27H2,1-2H3;4-6,9-16,19-21H,7-8,17-18H2,1-3H3;3-5,8-18,21H,6-7,19-20H2,1-2H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene?

N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene has a molecular weight of 2366.39 g/mol, XLogP of 34.57, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene is sourced from PubChem (CID 164956171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).