11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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

C103H101BN4 — CID 177102824

About 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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

11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102824) has the molecular formula C103H101BN4 and a molecular weight of 1419.87 g/mol. Its IUPAC name is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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: 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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: 177102824
• Molecular Formula: C103H101BN4
• Molecular Weight: 1419.87 g/mol
• Exact Mass: 1418.90
• IUPAC Name: 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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(c1cc(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C103H101BN4/c1-99(2,3)62-67-44-50-90-84(52-67)78-40-28-30-42-88(78)105(90)76-46-48-86-94(58-76)107(92-60-80(70-32-20-16-21-33-70)74(65-102(10,11)12)56-82(92)72-36-24-18-25-37-72)96-54-69(64-101(7,8)9)55-97-98(96)104(86)87-49-47-77(106-89-43-31-29-41-79(89)85-53-68(45-51-91(85)106)63-100(4,5)6)59-95(87)108(97)93-61-81(71-34-22-17-23-35-71)75(66-103(13,14)15)57-83(93)73-38-26-19-27-39-73/h16-61H,62-66H2,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,62D2,63D2,64D2
• InChIKey: HKRXPDRTJQNAMV-KFDIUVQFSA-N
• XLogP: 26.57
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.87
LogP ≤ 5	26.57
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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102824) is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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(c1cc(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 HKRXPDRTJQNAMV-KFDIUVQFSA-N. The full InChI is InChI=1S/C103H101BN4/c1-99(2,3)62-67-44-50-90-84(52-67)78-40-28-30-42-88(78)105(90)76-46-48-86-94(58-76)107(92-60-80(70-32-20-16-21-33-70)74(65-102(10,11)12)56-82(92)72-36-24-18-25-37-72)96-54-69(64-101(7,8)9)55-97-98(96)104(86)87-49-47-77(106-89-43-31-29-41-79(89)85-53-68(45-51-91(85)106)63-100(4,5)6)59-95(87)108(97)93-61-81(71-34-22-17-23-35-71)75(66-103(13,14)15)57-83(93)73-38-26-19-27-39-73/h16-61H,62-66H2,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,62D2,63D2,64D2.

What are the key properties of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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?

11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 1419.87 g/mol, XLogP of 26.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).