32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine

C216H168B6N12OS2 — CID 158524635

About 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine

32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine (PubChem CID 158524635) has the molecular formula C216H168B6N12OS2 and a molecular weight of 3076.81 g/mol. Its IUPAC name is 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine.

Molecular Properties

• Compound Name: 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine
• PubChem CID: 158524635
• Molecular Formula: C216H168B6N12OS2
• Molecular Weight: 3076.81 g/mol
• Exact Mass: 3075.35
• IUPAC Name: 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine
• SMILES: CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4sc5ccccc5c4cc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4oc5ccccc5c4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4sc5ccccc5c4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1
• InChI: InChI=1S/C72H56B2N4O.2C72H56B2N4S/c1-47(2)55-36-24-37-56(48(3)4)70(55)73-58-38-21-22-39-62(58)76(51-29-14-7-15-30-51)63-46-64-61(45-60(63)73)74-59-41-42-68-69(57-35-20-23-40-67(57)79-68)72(59)78(53-33-18-9-19-34-53)66-44-54(43-65(71(66)74)77(64)52-31-16-8-17-32-52)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50;1-47(2)55-36-24-37-56(48(3)4)71(55)73-59-38-21-22-39-63(59)76(51-29-14-7-15-30-51)65-46-66-61(44-60(65)73)74-62-45-70-58(57-35-20-23-40-69(57)79-70)43-64(62)77(52-31-16-8-17-32-52)67-41-54(42-68(72(67)74)78(66)53-33-18-9-19-34-53)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50;1-47(2)55-36-24-37-56(48(3)4)70(55)73-58-38-21-22-39-62(58)76(51-29-14-7-15-30-51)63-46-64-61(45-60(63)73)74-59-41-42-68-69(57-35-20-23-40-67(57)79-68)72(59)78(53-33-18-9-19-34-53)66-44-54(43-65(71(66)74)77(64)52-31-16-8-17-32-52)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50/h3*5-48H,1-4H3
• InChIKey: HMQIQWMSKPYJKH-UHFFFAOYSA-N
• XLogP: 47.99
• TPSA: 52.02 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3076.81
LogP ≤ 5	47.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine?

The IUPAC name of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine (CID 158524635) is 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine.

What is the SMILES notation for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine?

The canonical SMILES for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine is CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4sc5ccccc5c4cc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4oc5ccccc5c4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4sc5ccccc5c4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.

What is the InChIKey of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine?

The InChIKey is HMQIQWMSKPYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56B2N4O.2C72H56B2N4S/c1-47(2)55-36-24-37-56(48(3)4)70(55)73-58-38-21-22-39-62(58)76(51-29-14-7-15-30-51)63-46-64-61(45-60(63)73)74-59-41-42-68-69(57-35-20-23-40-67(57)79-68)72(59)78(53-33-18-9-19-34-53)66-44-54(43-65(71(66)74)77(64)52-31-16-8-17-32-52)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50;1-47(2)55-36-24-37-56(48(3)4)71(55)73-59-38-21-22-39-63(59)76(51-29-14-7-15-30-51)65-46-66-61(44-60(65)73)74-62-45-70-58(57-35-20-23-40-69(57)79-70)43-64(62)77(52-31-16-8-17-32-52)67-41-54(42-68(72(67)74)78(66)53-33-18-9-19-34-53)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50;1-47(2)55-36-24-37-56(48(3)4)70(55)73-58-38-21-22-39-62(58)76(51-29-14-7-15-30-51)63-46-64-61(45-60(63)73)74-59-41-42-68-69(57-35-20-23-40-67(57)79-68)72(59)78(53-33-18-9-19-34-53)66-44-54(43-65(71(66)74)77(64)52-31-16-8-17-32-52)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50/h3*5-48H,1-4H3.

What are the key properties of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine?

32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine has a molecular weight of 3076.81 g/mol, XLogP of 47.99, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine is sourced from PubChem (CID 158524635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).