11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine

C179H168B4N10O2 — CID 163869284

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine (PubChem CID 163869284) has the molecular formula C179H168B4N10O2 and a molecular weight of 2534.63 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine
• PubChem CID: 163869284
• Molecular Formula: C179H168B4N10O2
• Molecular Weight: 2534.63 g/mol
• Exact Mass: 2533.37
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Oc2cccc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1.CC1(C)c2ccccc2N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cccc3c2N4C2(C)CCCCC32C)c2ccccc21.CC12CCCCC1(C)N1c3cccc4c3B(c3ccc(-n5c6ccccc6c6ccccc65)cc3N4c3ccccc3)c3cccc2c31.CC12CCCCC1(C)N1c3cccc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3O4)c3cccc2c31
• InChI: InChI=1S/C50H57BN2O.C47H42BN3.C44H36BN3.C38H33BN2O/c1-46(2,3)32-17-21-35(22-18-32)52(36-23-19-33(20-24-36)47(4,5)6)37-25-26-39-43(31-37)54-42-16-14-15-41-44(42)51(39)40-30-34(48(7,8)9)29-38-45(40)53(41)50(11)28-13-12-27-49(38,50)10;1-45(2)33-18-8-10-22-38(33)50(39-23-11-9-19-34(39)45)32-26-27-36-42(30-32)49(31-16-6-5-7-17-31)40-24-15-25-41-43(40)48(36)37-21-14-20-35-44(37)51(41)47(4)29-13-12-28-46(35,47)3;1-43-26-10-11-27-44(43,2)48-39-23-13-22-38-41(39)45(35-19-12-18-33(43)42(35)48)34-25-24-30(28-40(34)46(38)29-14-4-3-5-15-29)47-36-20-8-6-16-31(36)32-17-7-9-21-37(32)47;1-37-23-9-10-24-38(37,2)41-32-19-12-20-33-35(32)39(31-18-11-17-29(37)36(31)41)30-22-21-28(25-34(30)42-33)40(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h14-26,29-31H,12-13,27-28H2,1-11H3;5-11,14-27,30H,12-13,28-29H2,1-4H3;3-9,12-25,28H,10-11,26-27H2,1-2H3;3-8,11-22,25H,9-10,23-24H2,1-2H3
• InChIKey: PJJKAIJITRKAAR-UHFFFAOYSA-N
• XLogP: 38.85
• TPSA: 52.55 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2534.63
LogP ≤ 5	38.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine (CID 163869284) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Oc2cccc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1.CC1(C)c2ccccc2N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cccc3c2N4C2(C)CCCCC32C)c2ccccc21.CC12CCCCC1(C)N1c3cccc4c3B(c3ccc(-n5c6ccccc6c6ccccc65)cc3N4c3ccccc3)c3cccc2c31.CC12CCCCC1(C)N1c3cccc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3O4)c3cccc2c31.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine?

The InChIKey is PJJKAIJITRKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57BN2O.C47H42BN3.C44H36BN3.C38H33BN2O/c1-46(2,3)32-17-21-35(22-18-32)52(36-23-19-33(20-24-36)47(4,5)6)37-25-26-39-43(31-37)54-42-16-14-15-41-44(42)51(39)40-30-34(48(7,8)9)29-38-45(40)53(41)50(11)28-13-12-27-49(38,50)10;1-45(2)33-18-8-10-22-38(33)50(39-23-11-9-19-34(39)45)32-26-27-36-42(30-32)49(31-16-6-5-7-17-31)40-24-15-25-41-43(40)48(36)37-21-14-20-35-44(37)51(41)47(4)29-13-12-28-46(35,47)3;1-43-26-10-11-27-44(43,2)48-39-23-13-22-38-41(39)45(35-19-12-18-33(43)42(35)48)34-25-24-30(28-40(34)46(38)29-14-4-3-5-15-29)47-36-20-8-6-16-31(36)32-17-7-9-21-37(32)47;1-37-23-9-10-24-38(37,2)41-32-19-12-20-33-35(32)39(31-18-11-17-29(37)36(31)41)30-22-21-28(25-34(30)42-33)40(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h14-26,29-31H,12-13,27-28H2,1-11H3;5-11,14-27,30H,12-13,28-29H2,1-4H3;3-9,12-25,28H,10-11,26-27H2,1-2H3;3-8,11-22,25H,9-10,23-24H2,1-2H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine has a molecular weight of 2534.63 g/mol, XLogP of 38.85, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9(27),10,12,15(20),16,18,22,24-nonaen-18-amine;18-carbazol-9-yl-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;18-(9,9-dimethylacridin-10-yl)-3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;3,8-dimethyl-N,N-diphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15(20),16,18,22,24-nonaen-18-amine is sourced from PubChem (CID 163869284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).