37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine

C122H132B2N6 — CID 174007356

About 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine

37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine (PubChem CID 174007356) has the molecular formula C122H132B2N6 and a molecular weight of 1704.06 g/mol. Its IUPAC name is 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine.

Molecular Properties

• Compound Name: 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine
• PubChem CID: 174007356
• Molecular Formula: C122H132B2N6
• Molecular Weight: 1704.06 g/mol
• Exact Mass: 1703.07
• IUPAC Name: 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine
• SMILES: Cc1c(C)n2c3c(cc(C(C)(C)CCC(C)(C)c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc6c7c(c5)-n5c8c(cc(C(C)(C)C)cc8c8c9ccccc9c9ccccc9c85)B7c5cccc7c5N6C5(C)CCCCC75C)cc4)cc13)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/C122H132B2N6/c1-73-74(2)125-100-69-86(126(82-49-41-75(42-50-82)112(3,4)5)83-51-43-76(44-52-83)113(6,7)8)71-102-105(100)124(99-67-80(116(15,16)17)65-95-111(99)130(102)122(25)60-33-31-58-120(95,122)23)98-68-81(64-92(73)107(98)125)118(20,21)62-61-117(18,19)78-47-55-85(56-48-78)127(84-53-45-77(46-54-84)114(9,10)11)87-70-101-106-103(72-87)129-110-94(119(22)57-30-32-59-121(119,129)24)39-34-40-96(110)123(106)97-66-79(115(12,13)14)63-93-104-90-37-28-26-35-88(90)89-36-27-29-38-91(89)109(104)128(101)108(93)97/h26-29,34-56,63-72H,30-33,57-62H2,1-25H3
• InChIKey: ZHDJAKNUKKXLLX-UHFFFAOYSA-N
• XLogP: 28.88
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1704.06
LogP ≤ 5	28.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine?

The IUPAC name of 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine (CID 174007356) is 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine.

What is the SMILES notation for 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine?

The canonical SMILES for 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine is Cc1c(C)n2c3c(cc(C(C)(C)CCC(C)(C)c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc6c7c(c5)-n5c8c(cc(C(C)(C)C)cc8c8c9ccccc9c9ccccc9c85)B7c5cccc7c5N6C5(C)CCCCC75C)cc4)cc13)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 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine?

The InChIKey is ZHDJAKNUKKXLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H132B2N6/c1-73-74(2)125-100-69-86(126(82-49-41-75(42-50-82)112(3,4)5)83-51-43-76(44-52-83)113(6,7)8)71-102-105(100)124(99-67-80(116(15,16)17)65-95-111(99)130(102)122(25)60-33-31-58-120(95,122)23)98-68-81(64-92(73)107(98)125)118(20,21)62-61-117(18,19)78-47-55-85(56-48-78)127(84-53-45-77(46-54-84)114(9,10)11)87-70-101-106-103(72-87)129-110-94(119(22)57-30-32-59-121(119,129)24)39-34-40-96(110)123(106)97-66-79(115(12,13)14)63-93-104-90-37-28-26-35-88(90)89-36-27-29-38-91(89)109(104)128(101)108(93)97/h26-29,34-56,63-72H,30-33,57-62H2,1-25H3.

What are the key properties of 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine?

37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine has a molecular weight of 1704.06 g/mol, XLogP of 28.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 37-tert-butyl-N-[4-[5-[11-tert-butyl-25-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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),10,12,15,17,19(28),20,23(27),24-decaen-17-yl]-2,5-dimethylhexan-2-yl]phenyl]-N-(4-tert-butylphenyl)-8,13-dimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,15,17,19(40),21(34),22,24,26,28,30,32,35(39),36-hexadecaen-17-amine is sourced from PubChem (CID 174007356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).