4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C123H117B3N6O2 — CID 164840976

About 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 164840976) has the molecular formula C123H117B3N6O2 and a molecular weight of 1743.76 g/mol. Its IUPAC name is 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 164840976
• Molecular Formula: C123H117B3N6O2
• Molecular Weight: 1743.76 g/mol
• Exact Mass: 1742.95
• IUPAC Name: 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: COc1ccc(N2c3ccc(-c4cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cccc(c75)N6c5ccc(C)cc5)cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cccc(c75)N6c5ccc(OC)cc5)c4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C123H117B3N6O2/c1-76-31-45-89(46-32-76)127-103-61-33-77(70-97(103)124-100-73-86(121(11,12)13)42-64-106(100)128(110-26-22-25-109(127)115(110)124)90-47-36-83(37-48-90)118(2,3)4)80-67-81(78-34-62-104-98(71-78)125-101-74-87(122(14,15)16)43-65-107(101)129(91-49-38-84(39-50-91)119(5,6)7)111-27-23-29-113(116(111)125)131(104)93-53-57-95(133-20)58-54-93)69-82(68-80)79-35-63-105-99(72-79)126-102-75-88(123(17,18)19)44-66-108(102)130(92-51-40-85(41-52-92)120(8,9)10)112-28-24-30-114(117(112)126)132(105)94-55-59-96(134-21)60-56-94/h22-75H,1-21H3
• InChIKey: AWMGVECYPAELDA-UHFFFAOYSA-N
• XLogP: 27.05
• TPSA: 37.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1743.76
LogP ≤ 5	27.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 164840976) is 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is COc1ccc(N2c3ccc(-c4cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cccc(c75)N6c5ccc(C)cc5)cc(-c5ccc6c(c5)B5c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cccc(c75)N6c5ccc(OC)cc5)c4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is AWMGVECYPAELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H117B3N6O2/c1-76-31-45-89(46-32-76)127-103-61-33-77(70-97(103)124-100-73-86(121(11,12)13)42-64-106(100)128(110-26-22-25-109(127)115(110)124)90-47-36-83(37-48-90)118(2,3)4)80-67-81(78-34-62-104-98(71-78)125-101-74-87(122(14,15)16)43-65-107(101)129(91-49-38-84(39-50-91)119(5,6)7)111-27-23-29-113(116(111)125)131(104)93-53-57-95(133-20)58-54-93)69-82(68-80)79-35-63-105-99(72-79)126-102-75-88(123(17,18)19)44-66-108(102)130(92-51-40-85(41-52-92)120(8,9)10)112-28-24-30-114(117(112)126)132(105)94-55-59-96(134-21)60-56-94/h22-75H,1-21H3.

What are the key properties of 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1743.76 g/mol, XLogP of 27.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methoxyphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 164840976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).