8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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

C122H139BN4 — CID 177102778

About 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177102778) has the molecular formula C122H139BN4 and a molecular weight of 1692.42 g/mol. Its IUPAC name is 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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: 177102778
• Molecular Formula: C122H139BN4
• Molecular Weight: 1692.42 g/mol
• Exact Mass: 1691.23
• IUPAC Name: 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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([2H])c2c(c1[2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3cccc(C([2H])([2H])C(C)(C)C)c3)cc(CC(C)(C)C)cc1-c1cccc(C([2H])([2H])C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(C([2H])([2H])C(C)(C)C)c2)cc(CC(C)(C)C)cc1-c1cccc(C([2H])([2H])C(C)(C)C)c1
• InChI: InChI=1S/C122H139BN4/c1-114(2,3)70-78-36-32-40-86(56-78)95-62-84(76-120(19,20)21)63-96(87-41-33-37-79(57-87)71-115(4,5)6)112(95)126-107-68-91(124-103-46-30-28-44-93(103)99-60-82(48-54-105(99)124)74-118(13,14)15)50-52-101(107)123-102-53-51-92(125-104-47-31-29-45-94(104)100-61-83(49-55-106(100)125)75-119(16,17)18)69-108(102)127(110-67-90(122(25,26)27)66-109(126)111(110)123)113-97(88-42-34-38-80(58-88)72-116(7,8)9)64-85(77-121(22,23)24)65-98(113)89-43-35-39-81(59-89)73-117(10,11)12/h28-69H,70-77H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,70D2,71D2,72D2,73D2,74D2,75D2
• InChIKey: NBZGYKUGHAPJSH-VNDBQABPSA-N
• XLogP: 32.64
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1692.42
LogP ≤ 5	32.64
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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177102778) is 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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([2H])c2c(c1[2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3cccc(C([2H])([2H])C(C)(C)C)c3)cc(CC(C)(C)C)cc1-c1cccc(C([2H])([2H])C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(C([2H])([2H])C(C)(C)C)c2)cc(CC(C)(C)C)cc1-c1cccc(C([2H])([2H])C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 NBZGYKUGHAPJSH-VNDBQABPSA-N. The full InChI is InChI=1S/C122H139BN4/c1-114(2,3)70-78-36-32-40-86(56-78)95-62-84(76-120(19,20)21)63-96(87-41-33-37-79(57-87)71-115(4,5)6)112(95)126-107-68-91(124-103-46-30-28-44-93(103)99-60-82(48-54-105(99)124)74-118(13,14)15)50-52-101(107)123-102-53-51-92(125-104-47-31-29-45-94(104)100-61-83(49-55-106(100)125)75-119(16,17)18)69-108(102)127(110-67-90(122(25,26)27)66-109(126)111(110)123)113-97(88-42-34-38-80(58-88)72-116(7,8)9)64-85(77-121(22,23)24)65-98(113)89-43-35-39-81(59-89)73-117(10,11)12/h28-69H,70-77H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,70D2,71D2,72D2,73D2,74D2,75D2.

What are the key properties of 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 1692.42 g/mol, XLogP of 32.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177102778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).