4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine

C100H106B2N6 — CID 174007346

About 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine

4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine (PubChem CID 174007346) has the molecular formula C100H106B2N6 and a molecular weight of 1413.61 g/mol. Its IUPAC name is 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine.

Molecular Properties

• Compound Name: 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine
• PubChem CID: 174007346
• Molecular Formula: C100H106B2N6
• Molecular Weight: 1413.61 g/mol
• Exact Mass: 1412.87
• IUPAC Name: 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine
• SMILES: Cc1c(C)n2c3c(cc(C(C)(C)C)cc13)B1c3c-2cc(N(c2ccccc2)c2ccc(CC(C)(C)c4cc5c6c(c4)c(C)c(C)n6-c4cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc6c4B5c4cc(C(C)(C)C)cc5c(C)c(C)n-6c45)cc2)cc3-n2c(C)c(C)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C100H106B2N6/c1-56-60(5)103-85-51-75(52-86-89(85)101(81-47-67(97(15,16)17)43-77(56)91(81)103)82-48-68(98(18,19)20)44-78-57(2)61(6)104(86)92(78)82)107(71-29-27-26-28-30-71)72-37-31-64(32-38-72)55-100(24,25)70-46-80-59(4)63(8)106-88-54-76(108(73-39-33-65(34-40-73)95(9,10)11)74-41-35-66(36-42-74)96(12,13)14)53-87-90(88)102(84(50-70)94(80)106)83-49-69(99(21,22)23)45-79-58(3)62(7)105(87)93(79)83/h26-54H,55H2,1-25H3
• InChIKey: JJGLUZWFYMCCDD-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.61
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine?

The IUPAC name of 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine (CID 174007346) is 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine.

What is the SMILES notation for 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine?

The canonical SMILES for 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine is Cc1c(C)n2c3c(cc(C(C)(C)C)cc13)B1c3c-2cc(N(c2ccccc2)c2ccc(CC(C)(C)c4cc5c6c(c4)c(C)c(C)n6-c4cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc6c4B5c4cc(C(C)(C)C)cc5c(C)c(C)n-6c45)cc2)cc3-n2c(C)c(C)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine?

The InChIKey is JJGLUZWFYMCCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H106B2N6/c1-56-60(5)103-85-51-75(52-86-89(85)101(81-47-67(97(15,16)17)43-77(56)91(81)103)82-48-68(98(18,19)20)44-78-57(2)61(6)104(86)92(78)82)107(71-29-27-26-28-30-71)72-37-31-64(32-38-72)55-100(24,25)70-46-80-59(4)63(8)106-88-54-76(108(73-39-33-65(34-40-73)95(9,10)11)74-41-35-66(36-42-74)96(12,13)14)53-87-90(88)102(84(50-70)94(80)106)83-49-69(99(21,22)23)45-79-58(3)62(7)105(87)93(79)83/h26-54H,55H2,1-25H3.

What are the key properties of 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine?

4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine has a molecular weight of 1413.61 g/mol, XLogP of 22.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-ditert-butyl-N-[4-[2-[20-tert-butyl-12-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,8,16,17-tetramethyl-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-4-yl]-2-methylpropyl]phenyl]-7,8,16,17-tetramethyl-N-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-12-amine is sourced from PubChem (CID 174007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).