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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C132H151BN4 — CID 172503899

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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503899) has the molecular formula C132H151BN4 and a molecular weight of 1830.66 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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 172503899
• Molecular Formula: C132H151BN4
• Molecular Weight: 1830.66 g/mol
• Exact Mass: 1829.37
• 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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)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/C132H151BN4/c1-121(2,3)84-55-51-80(52-56-84)96-74-90(127(19,20)21)76-100(116-102(129(25,26)27)45-41-46-103(116)130(28,29)30)119(96)136-112-78-92(134-108-49-39-37-43-94(108)95-44-38-40-50-109(95)134)61-63-106(112)133-107-64-62-93(135-110-65-59-86(123(7,8)9)72-98(110)99-73-87(124(10,11)12)60-66-111(99)135)79-113(107)137(115-70-83(69-114(136)118(115)133)82-67-88(125(13,14)15)71-89(68-82)126(16,17)18)120-97(81-53-57-85(58-54-81)122(4,5)6)75-91(128(22,23)24)77-101(120)117-104(131(31,32)33)47-42-48-105(117)132(34,35)36/h37-79H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,57D,58D,74D,75D,76D,77D
• InChIKey: YISYTIRBHBXFAT-LMNWNOKMSA-N
• XLogP: 35.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1830.66
LogP ≤ 5	35.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503899) 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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 YISYTIRBHBXFAT-LMNWNOKMSA-N. The full InChI is InChI=1S/C132H151BN4/c1-121(2,3)84-55-51-80(52-56-84)96-74-90(127(19,20)21)76-100(116-102(129(25,26)27)45-41-46-103(116)130(28,29)30)119(96)136-112-78-92(134-108-49-39-37-43-94(108)95-44-38-40-50-109(95)134)61-63-106(112)133-107-64-62-93(135-110-65-59-86(123(7,8)9)72-98(110)99-73-87(124(10,11)12)60-66-111(99)135)79-113(107)137(115-70-83(69-114(136)118(115)133)82-67-88(125(13,14)15)71-89(68-82)126(16,17)18)120-97(81-53-57-85(58-54-81)122(4,5)6)75-91(128(22,23)24)77-101(120)117-104(131(31,32)33)47-42-48-105(117)132(34,35)36/h37-79H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,57D,58D,74D,75D,76D,77D.

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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1830.66 g/mol, XLogP of 35.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).