4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine

C113H115B2N5 — CID 174007337

About 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine

4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine (PubChem CID 174007337) has the molecular formula C113H115B2N5 and a molecular weight of 1564.82 g/mol. Its IUPAC name is 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine.

Molecular Properties

• Compound Name: 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine
• PubChem CID: 174007337
• Molecular Formula: C113H115B2N5
• Molecular Weight: 1564.82 g/mol
• Exact Mass: 1563.93
• IUPAC Name: 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine
• SMILES: Cc1cc2c3c(c1)-n1c(-c4ccc(CC(C)(C)c5cc6c7c(c5)c(C(C)(C)C)c(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cc(C(C)(C)C)cc6c(C(C)(C)C)c(-c8ccccc8)n-7c56)cc4)c(C(C)(C)C)c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c(C(C)(C)C)c(-c4ccccc4)n-2c13
• InChI: InChI=1S/C113H115B2N5/c1-67-54-88-96-89(55-67)118-101(94(111(17,18)19)82-58-75(108(8,9)10)61-85(103(82)118)114(96)84-60-73(106(2,3)4)56-80-92(109(11,12)13)98(117(88)102(80)84)69-40-30-25-31-41-69)72-52-50-68(51-53-72)66-113(23,24)76-59-83-95(112(20,21)22)100(71-44-34-27-35-45-71)120-91-65-79(116(77-46-36-28-37-47-77)78-48-38-29-39-49-78)64-90-97(91)115(87(63-76)105(83)120)86-62-74(107(5,6)7)57-81-93(110(14,15)16)99(119(90)104(81)86)70-42-32-26-33-43-70/h25-65H,66H2,1-24H3
• InChIKey: PAOPBKFMOZROCK-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 22.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1564.82
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine?

The IUPAC name of 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine (CID 174007337) is 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine.

What is the SMILES notation for 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine?

The canonical SMILES for 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine is Cc1cc2c3c(c1)-n1c(-c4ccc(CC(C)(C)c5cc6c7c(c5)c(C(C)(C)C)c(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cc(C(C)(C)C)cc6c(C(C)(C)C)c(-c8ccccc8)n-7c56)cc4)c(C(C)(C)C)c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c(C(C)(C)C)c(-c4ccccc4)n-2c13.

What is the InChIKey of 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine?

The InChIKey is PAOPBKFMOZROCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H115B2N5/c1-67-54-88-96-89(55-67)118-101(94(111(17,18)19)82-58-75(108(8,9)10)61-85(103(82)118)114(96)84-60-73(106(2,3)4)56-80-92(109(11,12)13)98(117(88)102(80)84)69-40-30-25-31-41-69)72-52-50-68(51-53-72)66-113(23,24)76-59-83-95(112(20,21)22)100(71-44-34-27-35-45-71)120-91-65-79(116(77-46-36-28-37-47-77)78-48-38-29-39-49-78)64-90-97(91)115(87(63-76)105(83)120)86-62-74(107(5,6)7)57-81-93(110(14,15)16)99(119(90)104(81)86)70-42-32-26-33-43-70/h25-65H,66H2,1-24H3.

What are the key properties of 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine?

4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine has a molecular weight of 1564.82 g/mol, XLogP of 25.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,17-tritert-butyl-20-[2-methyl-1-[4-(4,7,17,20-tetratert-butyl-12-methyl-16-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaen-8-yl)phenyl]propan-2-yl]-N,N,8,16-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10(23),11,13,16,18(24),19,21-undecaen-12-amine is sourced from PubChem (CID 174007337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).