4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine

C113H83B2N5 — CID 174007385

About 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine

4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine (PubChem CID 174007385) has the molecular formula C113H83B2N5 and a molecular weight of 1532.57 g/mol. Its IUPAC name is 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine.

Molecular Properties

• Compound Name: 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine
• PubChem CID: 174007385
• Molecular Formula: C113H83B2N5
• Molecular Weight: 1532.57 g/mol
• Exact Mass: 1531.68
• IUPAC Name: 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine
• SMILES: Cc1cc2c3c(c1)-n1c(-c4ccccc4)c(-c4ccccc4)c4cc(C(C)(C)C)cc(c41)B3c1cccc3c(-c4ccccc4)c(-c4ccc(CC(C)(C)c5cc6c7c(c5)c(-c5ccccc5)c(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cccc6c(-c8ccccc8)c(-c8ccccc8)n-7c56)cc4)n-2c13
• InChI: InChI=1S/C113H83B2N5/c1-71-62-94-102-95(63-71)118-105(78-46-26-12-27-47-78)100(75-40-20-9-21-41-75)88-64-81(112(2,3)4)66-92(110(88)118)114(102)90-56-35-55-87-99(74-38-18-8-19-39-74)107(117(94)108(87)90)80-60-58-72(59-61-80)70-113(5,6)82-65-89-101(76-42-22-10-23-43-76)106(79-48-28-13-29-49-79)120-97-69-85(116(83-50-30-14-31-51-83)84-52-32-15-33-53-84)68-96-103(97)115(93(67-82)111(89)120)91-57-34-54-86-98(73-36-16-7-17-37-73)104(119(96)109(86)91)77-44-24-11-25-45-77/h7-69H,70H2,1-6H3
• InChIKey: SPGDINKMJBXVSH-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 22.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1532.57
LogP ≤ 5	24.68
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-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine?

The IUPAC name of 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine (CID 174007385) is 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine.

What is the SMILES notation for 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine?

The canonical SMILES for 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine is Cc1cc2c3c(c1)-n1c(-c4ccccc4)c(-c4ccccc4)c4cc(C(C)(C)C)cc(c41)B3c1cccc3c(-c4ccccc4)c(-c4ccc(CC(C)(C)c5cc6c7c(c5)c(-c5ccccc5)c(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cccc6c(-c8ccccc8)c(-c8ccccc8)n-7c56)cc4)n-2c13.

What is the InChIKey of 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine?

The InChIKey is SPGDINKMJBXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H83B2N5/c1-71-62-94-102-95(63-71)118-105(78-46-26-12-27-47-78)100(75-40-20-9-21-41-75)88-64-81(112(2,3)4)66-92(110(88)118)114(102)90-56-35-55-87-99(74-38-18-8-19-39-74)107(117(94)108(87)90)80-60-58-72(59-61-80)70-113(5,6)82-65-89-101(76-42-22-10-23-43-76)106(79-48-28-13-29-49-79)120-97-69-85(116(83-50-30-14-31-51-83)84-52-32-15-33-53-84)68-96-103(97)115(93(67-82)111(89)120)91-57-34-54-86-98(73-36-16-7-17-37-73)104(119(96)109(86)91)77-44-24-11-25-45-77/h7-69H,70H2,1-6H3.

What are the key properties of 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine?

4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine has a molecular weight of 1532.57 g/mol, XLogP of 24.68, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(20-tert-butyl-12-methyl-7,16,17-triphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18(24),19,21-undecaen-8-yl)phenyl]-2-methylpropan-2-yl]-N,N,7,8,16,17-hexakis-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),16,18,20,22(24)-undecaen-12-amine is sourced from PubChem (CID 174007385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).