4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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

C101H91B2N5 — CID 174007305

About 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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 174007305) has the molecular formula C101H91B2N5 and a molecular weight of 1396.50 g/mol. Its IUPAC name is 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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: 174007305
• Molecular Formula: C101H91B2N5
• Molecular Weight: 1396.50 g/mol
• Exact Mass: 1395.75
• IUPAC Name: 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cc(C(C)(C)C)cc6c(C)c(-c8ccccc8)n-7c56)cc4)c(C)c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c(C)c(-c4ccccc4)n-2c13
• InChI: InChI=1S/C101H91B2N5/c1-59-46-84-88-85(47-59)106-93(62(4)78-50-71(100(12,13)14)53-81(95(78)106)102(88)80-52-69(98(6,7)8)48-76-60(2)90(105(84)94(76)80)65-32-22-17-23-33-65)68-44-42-64(43-45-68)58-101(15,16)72-51-79-63(5)92(67-36-26-19-27-37-67)108-87-57-75(104(73-38-28-20-29-39-73)74-40-30-21-31-41-74)56-86-89(87)103(83(55-72)97(79)108)82-54-70(99(9,10)11)49-77-61(3)91(107(86)96(77)82)66-34-24-18-25-35-66/h17-57H,58H2,1-16H3
• InChIKey: DPQPFWCOPUJIAT-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 22.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.50
LogP ≤ 5	21.84
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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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 174007305) is 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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(-c5ccccc5)n7-c5cc(N(c7ccccc7)c7ccccc7)cc7c5B6c5cc(C(C)(C)C)cc6c(C)c(-c8ccccc8)n-7c56)cc4)c(C)c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c(C)c(-c4ccccc4)n-2c13.

What is the InChIKey of 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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 DPQPFWCOPUJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H91B2N5/c1-59-46-84-88-85(47-59)106-93(62(4)78-50-71(100(12,13)14)53-81(95(78)106)102(88)80-52-69(98(6,7)8)48-76-60(2)90(105(84)94(76)80)65-32-22-17-23-33-65)68-44-42-64(43-45-68)58-101(15,16)72-51-79-63(5)92(67-36-26-19-27-37-67)108-87-57-75(104(73-38-28-20-29-39-73)74-40-30-21-31-41-74)56-86-89(87)103(83(55-72)97(79)108)82-54-70(99(9,10)11)49-77-61(3)91(107(86)96(77)82)66-34-24-18-25-35-66/h17-57H,58H2,1-16H3.

What are the key properties of 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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 1396.50 g/mol, XLogP of 21.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-20-[1-[4-(4,20-ditert-butyl-7,12,17-trimethyl-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]-2-methylpropan-2-yl]-7,17-dimethyl-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 174007305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).