11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C78H78BN3O — CID 168994084

About 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 168994084) has the molecular formula C78H78BN3O and a molecular weight of 1084.31 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 168994084
• Molecular Formula: C78H78BN3O
• Molecular Weight: 1084.31 g/mol
• Exact Mass: 1083.62
• IUPAC Name: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: C/C=C\C=C/c1c(C)oc2cc(-c3ccc(N4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccccc6-c6ccccc6)ccc5B5c6cc(C(C)(C)C)ccc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc4c65)cc3)ccc12
• InChI: InChI=1S/C78H78BN3O/c1-15-16-18-25-63-51(2)83-73-46-54(30-43-65(63)73)52-28-36-60(37-29-52)82-70-50-62(80(59-38-31-55(32-39-59)75(3,4)5)68-27-22-21-26-64(68)53-23-19-17-20-24-53)42-44-66(70)79-67-47-57(77(9,10)11)35-45-69(67)81(61-40-33-56(34-41-61)76(6,7)8)71-48-58(78(12,13)14)49-72(82)74(71)79/h15-50H,1-14H3/b16-15-,25-18-
• InChIKey: XCAGZLVXTJQFIF-AQUGRTEZSA-N
• XLogP: 20.41
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.31
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 168994084) is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is C/C=C\C=C/c1c(C)oc2cc(-c3ccc(N4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccccc6-c6ccccc6)ccc5B5c6cc(C(C)(C)C)ccc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc4c65)cc3)ccc12.

What is the InChIKey of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is XCAGZLVXTJQFIF-AQUGRTEZSA-N. The full InChI is InChI=1S/C78H78BN3O/c1-15-16-18-25-63-51(2)83-73-46-54(30-43-65(63)73)52-28-36-60(37-29-52)82-70-50-62(80(59-38-31-55(32-39-59)75(3,4)5)68-27-22-21-26-64(68)53-23-19-17-20-24-53)42-44-66(70)79-67-47-57(77(9,10)11)35-45-69(67)81(61-40-33-56(34-41-61)76(6,7)8)71-48-58(78(12,13)14)49-72(82)74(71)79/h15-50H,1-14H3/b16-15-,25-18-.

What are the key properties of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1084.31 g/mol, XLogP of 20.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-[4-[2-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1-benzofuran-6-yl]phenyl]-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 168994084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).