8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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

C123H141BN4 — CID 177102989

About 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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 177102989) has the molecular formula C123H141BN4 and a molecular weight of 1702.42 g/mol. Its IUPAC name is 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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: 177102989
• Molecular Formula: C123H141BN4
• Molecular Weight: 1702.42 g/mol
• Exact Mass: 1701.23
• IUPAC Name: 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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(CC(C)(C)C)c3)cc(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(CC(C)(C)C)c2)cc(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1
• InChI: InChI=1S/C123H141BN4/c1-115(2,3)70-79-36-32-40-88(56-79)96-62-85(76-121(19,20)21)63-97(89-41-33-37-80(57-89)71-116(4,5)6)113(96)127-108-68-92(125-104-46-30-28-44-94(104)100-60-83(48-54-106(100)125)74-119(13,14)15)50-52-102(108)124-103-53-51-93(126-105-47-31-29-45-95(105)101-61-84(49-55-107(101)126)75-120(16,17)18)69-109(103)128(111-67-87(78-123(25,26)27)66-110(127)112(111)124)114-98(90-42-34-38-81(58-90)72-117(7,8)9)64-86(77-122(22,23)24)65-99(114)91-43-35-39-82(59-91)73-118(10,11)12/h28-69H,70-78H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,74D2,75D2,76D2,77D2
• InChIKey: SXEZLZBBSHDBRS-CHJMYSAMSA-N
• XLogP: 32.93
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1702.42
LogP ≤ 5	32.93
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-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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 177102989) is 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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(CC(C)(C)C)c3)cc(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(CC(C)(C)C)c2)cc(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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 SXEZLZBBSHDBRS-CHJMYSAMSA-N. The full InChI is InChI=1S/C123H141BN4/c1-115(2,3)70-79-36-32-40-88(56-79)96-62-85(76-121(19,20)21)63-97(89-41-33-37-80(57-89)71-116(4,5)6)113(96)127-108-68-92(125-104-46-30-28-44-94(104)100-60-83(48-54-106(100)125)74-119(13,14)15)50-52-102(108)124-103-53-51-93(126-105-47-31-29-45-95(105)101-61-84(49-55-107(101)126)75-120(16,17)18)69-109(103)128(111-67-87(78-123(25,26)27)66-110(127)112(111)124)114-98(90-42-34-38-81(58-90)72-117(7,8)9)64-86(77-122(22,23)24)65-99(114)91-43-35-39-82(59-91)73-118(10,11)12/h28-69H,70-78H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,74D2,75D2,76D2,77D2.

What are the key properties of 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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 1702.42 g/mol, XLogP of 32.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-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 177102989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).