11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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

C81H73BN4 — CID 177103004

About 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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 177103004) has the molecular formula C81H73BN4 and a molecular weight of 1125.39 g/mol. Its IUPAC name is 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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: 177103004
• Molecular Formula: C81H73BN4
• Molecular Weight: 1125.39 g/mol
• Exact Mass: 1124.67
• IUPAC Name: 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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(c1ccc(-c3ccccc3)cc1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C81H73BN4/c1-79(2,3)50-53-28-42-72-66(44-53)64-24-16-18-26-70(64)85(72)62-38-40-68-74(48-62)83(60-34-30-58(31-35-60)56-20-12-10-13-21-56)76-46-55(52-81(7,8)9)47-77-78(76)82(68)69-41-39-63(49-75(69)84(77)61-36-32-59(33-37-61)57-22-14-11-15-23-57)86-71-27-19-17-25-65(71)67-45-54(29-43-73(67)86)51-80(4,5)6/h10-49H,50-52H2,1-9H3/i16D,17D,18D,19D,24D,25D,26D,27D,50D2,51D2
• InChIKey: ZPJWAVWFPBAWII-RJYIEZLCSA-N
• XLogP: 20.06
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.39
LogP ≤ 5	20.06
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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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 177103004) is 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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(c1ccc(-c3ccccc3)cc1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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 ZPJWAVWFPBAWII-RJYIEZLCSA-N. The full InChI is InChI=1S/C81H73BN4/c1-79(2,3)50-53-28-42-72-66(44-53)64-24-16-18-26-70(64)85(72)62-38-40-68-74(48-62)83(60-34-30-58(31-35-60)56-20-12-10-13-21-56)76-46-55(52-81(7,8)9)47-77-78(76)82(68)69-41-39-63(49-75(69)84(77)61-36-32-59(33-37-61)57-22-14-11-15-23-57)86-71-27-19-17-25-65(71)67-45-54(29-43-73(67)86)51-80(4,5)6/h10-49H,50-52H2,1-9H3/i16D,17D,18D,19D,24D,25D,26D,27D,50D2,51D2.

What are the key properties of 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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 1125.39 g/mol, XLogP of 20.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,2-dimethylpropyl)-8,14-bis(4-phenylphenyl)-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 177103004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).