8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene

C134H164BN3 — CID 172504075

About 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene (PubChem CID 172504075) has the molecular formula C134H164BN3 and a molecular weight of 1845.73 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene
• PubChem CID: 172504075
• Molecular Formula: C134H164BN3
• Molecular Weight: 1845.73 g/mol
• Exact Mass: 1844.41
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c(-c2c([2H])c(C(C)(C)C)c([2H])c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c2N2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5c([2H])c([2H])c(C(C)(C)C)c([2H])c5[2H])c([2H])c(C(C)(C)C)c([2H])c4-c4c(C(C)(C)C)c([2H])c([2H])c([2H])c4C(C)(C)C)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C134H164BN3/c1-121(2,3)87-54-49-81(50-55-87)98-76-95(129(25,26)27)78-102(116-104(131(31,32)33)45-43-46-105(116)132(34,35)36)119(98)137-112-69-83(84-65-91(125(13,14)15)72-92(66-84)126(16,17)18)53-61-108(112)135-109-62-60-97(136-110-63-58-89(123(7,8)9)74-100(110)101-75-90(124(10,11)12)59-64-111(101)136)80-113(109)138(115-71-86(70-114(137)118(115)135)85-67-93(127(19,20)21)73-94(68-85)128(22,23)24)120-99(82-51-56-88(57-52-82)122(4,5)6)77-96(130(28,29)30)79-103(120)117-106(133(37,38)39)47-44-48-107(117)134(40,41)42/h43-80H,1-42H3/i43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,54D,55D,56D,57D,76D,77D,78D,79D
• InChIKey: IDANDBGKPQUDLK-WQARFBLZSA-N
• XLogP: 37.03
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1845.73
LogP ≤ 5	37.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene?

The IUPAC name of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene (CID 172504075) is 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene.

What is the SMILES notation for 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene?

The canonical SMILES for 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene is [2H]c1c([2H])c(C(C)(C)C)c(-c2c([2H])c(C(C)(C)C)c([2H])c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c2N2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5c([2H])c([2H])c(C(C)(C)C)c([2H])c5[2H])c([2H])c(C(C)(C)C)c([2H])c4-c4c(C(C)(C)C)c([2H])c([2H])c([2H])c4C(C)(C)C)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c(C(C)(C)C)c1[2H].

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene?

The InChIKey is IDANDBGKPQUDLK-WQARFBLZSA-N. The full InChI is InChI=1S/C134H164BN3/c1-121(2,3)87-54-49-81(50-55-87)98-76-95(129(25,26)27)78-102(116-104(131(31,32)33)45-43-46-105(116)132(34,35)36)119(98)137-112-69-83(84-65-91(125(13,14)15)72-92(66-84)126(16,17)18)53-61-108(112)135-109-62-60-97(136-110-63-58-89(123(7,8)9)74-100(110)101-75-90(124(10,11)12)59-64-111(101)136)80-113(109)138(115-71-86(70-114(137)118(115)135)85-67-93(127(19,20)21)73-94(68-85)128(22,23)24)120-99(82-51-56-88(57-52-82)122(4,5)6)77-96(130(28,29)30)79-103(120)117-106(133(37,38)39)47-44-48-107(117)134(40,41)42/h43-80H,1-42H3/i43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,54D,55D,56D,57D,76D,77D,78D,79D.

What are the key properties of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene?

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene has a molecular weight of 1845.73 g/mol, XLogP of 37.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-nonaene is sourced from PubChem (CID 172504075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).