11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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

C93H81BN4 — CID 177103208

About 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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

11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 177103208) has the molecular formula C93H81BN4 and a molecular weight of 1287.65 g/mol. Its IUPAC name is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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: 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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: 177103208
• Molecular Formula: C93H81BN4
• Molecular Weight: 1287.65 g/mol
• Exact Mass: 1286.79
• IUPAC Name: 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)c(C([2H])([2H])C(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(C([2H])([2H])C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C93H81BN4/c1-91(2,3)58-61-50-88-90-89(51-61)98(85-57-75(63-32-16-11-17-33-63)67(60-93(7,8)9)53-77(85)65-36-20-13-21-37-65)87-55-69(96-82-44-28-24-40-72(82)73-41-25-29-45-83(73)96)47-49-79(87)94(90)78-48-46-68(95-80-42-26-22-38-70(80)71-39-23-27-43-81(71)95)54-86(78)97(88)84-56-74(62-30-14-10-15-31-62)66(59-92(4,5)6)52-76(84)64-34-18-12-19-35-64/h10-57H,58-60H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,58D2,59D2,60D2
• InChIKey: WLPNFIBHWBBKQE-JIDZYNFDSA-N
• XLogP: 23.40
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.65
LogP ≤ 5	23.40
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-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 177103208) is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)c(C([2H])([2H])C(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(C([2H])([2H])C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 WLPNFIBHWBBKQE-JIDZYNFDSA-N. The full InChI is InChI=1S/C93H81BN4/c1-91(2,3)58-61-50-88-90-89(51-61)98(85-57-75(63-32-16-11-17-33-63)67(60-93(7,8)9)53-77(85)65-36-20-13-21-37-65)87-55-69(96-82-44-28-24-40-72(82)73-41-25-29-45-83(73)96)47-49-79(87)94(90)78-48-46-68(95-80-42-26-22-38-70(80)71-39-23-27-43-81(71)95)54-86(78)97(88)84-56-74(62-30-14-10-15-31-62)66(59-92(4,5)6)52-76(84)64-34-18-12-19-35-64/h10-57H,58-60H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,58D2,59D2,60D2.

What are the key properties of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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?

11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 1287.65 g/mol, XLogP of 23.40, 11 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-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(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 177103208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).