17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine

C186H202B3N9 — CID 165052330

About 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine

17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine (PubChem CID 165052330) has the molecular formula C186H202B3N9 and a molecular weight of 2596.16 g/mol. Its IUPAC name is 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine.

Molecular Properties

• Compound Name: 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine
• PubChem CID: 165052330
• Molecular Formula: C186H202B3N9
• Molecular Weight: 2596.16 g/mol
• Exact Mass: 2594.64
• IUPAC Name: 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)c(-c5ccccc5)c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)c(-c5ccccc5)c5cc(C(C)(C)C)cc(c52)B4c2cccc4c2N3C2(C)CCCCC42C)cc1.Cc1c(C)n2c3c(cccc13)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc-2c31)C1(C)CCCCC41C
• InChI: InChI=1S/C68H74BN3.C64H66BN3.C54H62BN3/c1-63(2,3)45-27-31-49(32-28-45)70(50-33-29-46(30-34-50)64(4,5)6)51-41-56-59-57(42-51)72-62-53(67(13)35-21-22-36-68(67,72)14)38-48(66(10,11)12)40-55(62)69(59)54-39-47(65(7,8)9)37-52-58(43-23-17-15-18-24-43)60(71(56)61(52)54)44-25-19-16-20-26-44;1-60(2,3)43-27-31-46(32-28-43)66(47-33-29-44(30-34-47)61(4,5)6)48-39-53-56-54(40-48)68-59-50(63(10)35-18-19-36-64(63,68)11)25-20-26-51(59)65(56)52-38-45(62(7,8)9)37-49-55(41-21-14-12-15-22-41)57(67(53)58(49)52)42-23-16-13-17-24-42;1-33-34(2)56-45-31-40(57(38-23-19-35(20-24-38)50(3,4)5)39-25-21-36(22-26-39)51(6,7)8)32-46-47(45)55(43-18-16-17-41(33)48(43)56)44-30-37(52(9,10)11)29-42-49(44)58(46)54(13)28-15-14-27-53(42,54)12/h15-20,23-34,37-42H,21-22,35-36H2,1-14H3;12-17,20-34,37-40H,18-19,35-36H2,1-11H3;16-26,29-32H,14-15,27-28H2,1-13H3
• InChIKey: PWAQGLPGMQBLJP-UHFFFAOYSA-N
• XLogP: 44.22
• TPSA: 34.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2596.16
LogP ≤ 5	44.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine?

The IUPAC name of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine (CID 165052330) is 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine.

What is the SMILES notation for 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine?

The canonical SMILES for 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)c(-c5ccccc5)c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)c(-c5ccccc5)c5cc(C(C)(C)C)cc(c52)B4c2cccc4c2N3C2(C)CCCCC42C)cc1.Cc1c(C)n2c3c(cccc13)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc-2c31)C1(C)CCCCC41C.

What is the InChIKey of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine?

The InChIKey is PWAQGLPGMQBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74BN3.C64H66BN3.C54H62BN3/c1-63(2,3)45-27-31-49(32-28-45)70(50-33-29-46(30-34-50)64(4,5)6)51-41-56-59-57(42-51)72-62-53(67(13)35-21-22-36-68(67,72)14)38-48(66(10,11)12)40-55(62)69(59)54-39-47(65(7,8)9)37-52-58(43-23-17-15-18-24-43)60(71(56)61(52)54)44-25-19-16-20-26-44;1-60(2,3)43-27-31-46(32-28-43)66(47-33-29-44(30-34-47)61(4,5)6)48-39-53-56-54(40-48)68-59-50(63(10)35-18-19-36-64(63,68)11)25-20-26-51(59)65(56)52-38-45(62(7,8)9)37-49-55(41-21-14-12-15-22-41)57(67(53)58(49)52)42-23-16-13-17-24-42;1-33-34(2)56-45-31-40(57(38-23-19-35(20-24-38)50(3,4)5)39-25-21-36(22-26-39)51(6,7)8)32-46-47(45)55(43-18-16-17-41(33)48(43)56)44-30-37(52(9,10)11)29-42-49(44)58(46)54(13)28-15-14-27-53(42,54)12/h15-20,23-34,37-42H,21-22,35-36H2,1-14H3;12-17,20-34,37-40H,18-19,35-36H2,1-11H3;16-26,29-32H,14-15,27-28H2,1-13H3.

What are the key properties of 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine?

17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine has a molecular weight of 2596.16 g/mol, XLogP of 44.22, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-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),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine is sourced from PubChem (CID 165052330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).