N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine

C192H180B3N9O5 — CID 164989781

About N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine

N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine (PubChem CID 164989781) has the molecular formula C192H180B3N9O5 and a molecular weight of 2726.05 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine
• PubChem CID: 164989781
• Molecular Formula: C192H180B3N9O5
• Molecular Weight: 2726.05 g/mol
• Exact Mass: 2724.44
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2oc2ccccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C68H72BN3O.2C62H54BN3O2/c1-63(2,3)41-22-26-43(27-23-41)70(44-28-24-42(25-29-44)64(4,5)6)46-37-56-60-57(38-46)72-61-48(59-47-18-15-16-21-58(47)73-62(59)72)19-17-20-53(61)69(60)54-39-51-52(68(13,14)35-34-67(51,11)12)40-55(54)71(56)45-30-31-49-50(36-45)66(9,10)33-32-65(49,7)8;1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-50-57-51(36-42)66-58-45(55-43-16-10-13-22-53(43)68-59(55)66)18-14-19-47(58)63(57)46-33-28-39(62(7,8)9)34-49(46)65(50)48-20-15-23-54-56(48)44-17-11-12-21-52(44)67-54;1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-51-56-52(36-42)66-57-46(55-45-17-11-13-23-54(45)68-59(55)66)19-14-20-48(57)63(56)47-33-28-39(62(7,8)9)34-50(47)65(51)49-21-15-18-44-43-16-10-12-22-53(43)67-58(44)49/h15-31,36-40H,32-35H2,1-14H3;2*10-36H,1-9H3
• InChIKey: GRMQCSOJRCTSHN-UHFFFAOYSA-N
• XLogP: 47.71
• TPSA: 99.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2726.05
LogP ≤ 5	47.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine (CID 164989781) is N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2oc2ccccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5oc6ccccc6c5c5cccc(c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

The InChIKey is GRMQCSOJRCTSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72BN3O.2C62H54BN3O2/c1-63(2,3)41-22-26-43(27-23-41)70(44-28-24-42(25-29-44)64(4,5)6)46-37-56-60-57(38-46)72-61-48(59-47-18-15-16-21-58(47)73-62(59)72)19-17-20-53(61)69(60)54-39-51-52(68(13,14)35-34-67(51,11)12)40-55(54)71(56)45-30-31-49-50(36-45)66(9,10)33-32-65(49,7)8;1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-50-57-51(36-42)66-58-45(55-43-16-10-13-22-53(43)68-59(55)66)18-14-19-47(58)63(57)46-33-28-39(62(7,8)9)34-49(46)65(50)48-20-15-23-54-56(48)44-17-11-12-21-52(44)67-54;1-60(2,3)37-24-29-40(30-25-37)64(41-31-26-38(27-32-41)61(4,5)6)42-35-51-56-52(36-42)66-57-46(55-45-17-11-13-23-54(45)68-59(55)66)19-14-20-48(57)63(56)47-33-28-39(62(7,8)9)34-50(47)65(51)49-21-15-18-44-43-16-10-12-22-53(43)67-58(44)49/h15-31,36-40H,32-35H2,1-14H3;2*10-36H,1-9H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine?

N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine has a molecular weight of 2726.05 g/mol, XLogP of 47.71, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-21,21,24,24-tetramethyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-2,28-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.018,27.020,25.029,33.016,34]tetratriaconta-1(33),3(11),5,7,9,12,14,16(34),18,20(25),26,29,31-tridecaen-31-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-1-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine;6-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-dibenzofuran-4-yl-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-12-amine is sourced from PubChem (CID 164989781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).