11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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

C83H61BN4 — CID 177103263

About 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 177103263) has the molecular formula C83H61BN4 and a molecular weight of 1127.25 g/mol. Its IUPAC name is 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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: 177103263
• Molecular Formula: C83H61BN4
• Molecular Weight: 1127.25 g/mol
• Exact Mass: 1126.51
• IUPAC Name: 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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]C([2H])(c1cc2c3c(c1)N(c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C83H61BN4/c1-83(2,3)54-55-46-80-82-81(47-55)86(65-32-20-9-21-33-65)79-53-67(88-76-44-36-62(58-26-14-6-15-27-58)50-70(76)71-51-63(37-45-77(71)88)59-28-16-7-17-29-59)39-41-73(79)84(82)72-40-38-66(52-78(72)85(80)64-30-18-8-19-31-64)87-74-42-34-60(56-22-10-4-11-23-56)48-68(74)69-49-61(35-43-75(69)87)57-24-12-5-13-25-57/h4-53H,54H2,1-3H3/i54D2
• InChIKey: SHQGHABKINXFJE-BKGGCFEVSA-N
• XLogP: 20.22
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.25
LogP ≤ 5	20.22
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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 177103263) is 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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]C([2H])(c1cc2c3c(c1)N(c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccccc1)C(C)(C)C.

What is the InChIKey of 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 SHQGHABKINXFJE-BKGGCFEVSA-N. The full InChI is InChI=1S/C83H61BN4/c1-83(2,3)54-55-46-80-82-81(47-55)86(65-32-20-9-21-33-65)79-53-67(88-76-44-36-62(58-26-14-6-15-27-58)50-70(76)71-51-63(37-45-77(71)88)59-28-16-7-17-29-59)39-41-73(79)84(82)72-40-38-66(52-78(72)85(80)64-30-18-8-19-31-64)87-74-42-34-60(56-22-10-4-11-23-56)48-68(74)69-49-61(35-43-75(69)87)57-24-12-5-13-25-57/h4-53H,54H2,1-3H3/i54D2.

What are the key properties of 11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 1127.25 g/mol, XLogP of 20.22, 9 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)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 177103263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).