8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 172503901

About 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 172503901) has the molecular formula C134H164BN3 and a molecular weight of 1836.67 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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: 172503901
• Molecular Formula: C134H164BN3
• Molecular Weight: 1836.67 g/mol
• Exact Mass: 1835.36
• IUPAC Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c1N1c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32
• InChI: InChI=1S/C134H164BN3/c1-121(2,3)88-48-43-81(44-49-88)102-76-99(132(34,35)36)78-104(87-65-97(130(28,29)30)72-98(66-87)131(31,32)33)119(102)138-115-80-101(136-112-59-53-91(124(10,11)12)74-106(112)107-75-92(125(13,14)15)54-60-113(107)136)55-58-111(115)135-110-57-47-83(84-61-93(126(16,17)18)70-94(62-84)127(19,20)21)67-114(110)137(116-68-86(69-117(138)118(116)135)85-63-95(128(22,23)24)71-96(64-85)129(25,26)27)120-103(82-45-50-89(51-46-82)122(4,5)6)77-100(133(37,38)39)79-108(120)105-73-90(123(7,8)9)52-56-109(105)134(40,41)42/h43-80H,1-42H3/i45D,46D,50D,51D,52D,56D,73D,77D,79D
• InChIKey: YZCUPOSJBAXRIC-IAVDJQBCSA-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	1836.67
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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 172503901) is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c1N1c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32.

What is the InChIKey of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 YZCUPOSJBAXRIC-IAVDJQBCSA-N. The full InChI is InChI=1S/C134H164BN3/c1-121(2,3)88-48-43-81(44-49-88)102-76-99(132(34,35)36)78-104(87-65-97(130(28,29)30)72-98(66-87)131(31,32)33)119(102)138-115-80-101(136-112-59-53-91(124(10,11)12)74-106(112)107-75-92(125(13,14)15)54-60-113(107)136)55-58-111(115)135-110-57-47-83(84-61-93(126(16,17)18)70-94(62-84)127(19,20)21)67-114(110)137(116-68-86(69-117(138)118(116)135)85-63-95(128(22,23)24)71-96(64-85)129(25,26)27)120-103(82-45-50-89(51-46-82)122(4,5)6)77-100(133(37,38)39)79-108(120)105-73-90(123(7,8)9)52-56-109(105)134(40,41)42/h43-80H,1-42H3/i45D,46D,50D,51D,52D,56D,73D,77D,79D.

What are the key properties of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 1836.67 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-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-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 172503901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).