18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine

C210H185B6FN12 — CID 158422963

About 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine

18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine (PubChem CID 158422963) has the molecular formula C210H185B6FN12 and a molecular weight of 2960.74 g/mol. Its IUPAC name is 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine.

Molecular Properties

• Compound Name: 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine
• PubChem CID: 158422963
• Molecular Formula: C210H185B6FN12
• Molecular Weight: 2960.74 g/mol
• Exact Mass: 2959.54
• IUPAC Name: 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3cc(F)ccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C(C)C)c1.Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c2c(cc3c1N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)cc4c1B3c1ccccc1N4c1ccccc1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C71H64B2N4.C70H62B2N4.C69H59B2FN4/c1-46(2)51-42-57(47(3)4)67(58(43-51)48(5)6)72-59-38-24-26-40-63(59)75(54-32-18-11-19-33-54)65-45-66-62(44-61(65)72)73-60-39-25-27-41-64(60)76(55-34-20-12-21-35-55)70-49(7)69(50(8)71(68(70)73)77(66)56-36-22-13-23-37-56)74(52-28-14-9-15-29-52)53-30-16-10-17-31-53;1-46(2)50-41-57(47(3)4)67(58(42-50)48(5)6)71-60-38-24-26-40-64(60)75(54-33-19-11-20-34-54)69-49(7)70-62(45-61(69)71)72-59-37-23-25-39-63(59)74(53-31-17-10-18-32-53)65-43-56(44-66(68(65)72)76(70)55-35-21-12-22-36-55)73(51-27-13-8-14-28-51)52-29-15-9-16-30-52;1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-40-49(72)36-37-63(59)74(52-28-16-9-17-29-52)64-44-65-60(43-61(64)71)70-58-34-22-23-35-62(58)75(53-30-18-10-19-31-53)66-41-55(42-67(69(66)70)76(65)54-32-20-11-21-33-54)73(50-24-12-7-13-25-50)51-26-14-8-15-27-51/h9-48H,1-8H3;8-48H,1-7H3;7-47H,1-6H3
• InChIKey: HASCBLKXBLYZSC-UHFFFAOYSA-N
• XLogP: 45.79
• TPSA: 38.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2960.74
LogP ≤ 5	45.79
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 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The IUPAC name of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine (CID 158422963) is 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine.

What is the SMILES notation for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The canonical SMILES for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine is CC(C)c1cc(C(C)C)c(B2c3cc(F)ccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C(C)C)c1.Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c2c(cc3c1N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)cc4c1B3c1ccccc1N4c1ccccc1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1N2c1ccccc1.

What is the InChIKey of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The InChIKey is HASCBLKXBLYZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64B2N4.C70H62B2N4.C69H59B2FN4/c1-46(2)51-42-57(47(3)4)67(58(43-51)48(5)6)72-59-38-24-26-40-63(59)75(54-32-18-11-19-33-54)65-45-66-62(44-61(65)72)73-60-39-25-27-41-64(60)76(55-34-20-12-21-35-55)70-49(7)69(50(8)71(68(70)73)77(66)56-36-22-13-23-37-56)74(52-28-14-9-15-29-52)53-30-16-10-17-31-53;1-46(2)50-41-57(47(3)4)67(58(42-50)48(5)6)71-60-38-24-26-40-64(60)75(54-33-19-11-20-34-54)69-49(7)70-62(45-61(69)71)72-59-37-23-25-39-63(59)74(53-31-17-10-18-32-53)65-43-56(44-66(68(65)72)76(70)55-35-21-12-22-36-55)73(51-27-13-8-14-28-51)52-29-15-9-16-30-52;1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-40-49(72)36-37-63(59)74(52-28-16-9-17-29-52)64-44-65-60(43-61(64)71)70-58-34-22-23-35-62(58)75(53-30-18-10-19-31-53)66-41-55(42-67(69(66)70)76(65)54-32-20-11-21-33-54)73(50-24-12-7-13-25-50)51-26-14-8-15-27-51/h9-48H,1-8H3;8-48H,1-7H3;7-47H,1-6H3.

What are the key properties of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine has a molecular weight of 2960.74 g/mol, XLogP of 45.79, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine;8-fluoro-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-19-amine;14-methyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine is sourced from PubChem (CID 158422963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).