8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

C95H101BN4 — CID 177102827

About 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102827) has the molecular formula C95H101BN4 and a molecular weight of 1311.71 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 177102827
• Molecular Formula: C95H101BN4
• Molecular Weight: 1311.71 g/mol
• Exact Mass: 1310.82
• IUPAC Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C95H101BN4/c1-89(2,3)58-59-48-86-88-87(49-59)100(79-43-33-63(91(7,8)9)51-71(79)61-30-26-23-27-31-61)85-57-69(98-82-46-36-66(94(16,17)18)54-74(82)75-55-67(95(19,20)21)37-47-83(75)98)39-41-77(85)96(88)76-40-38-68(56-84(76)99(86)78-42-32-62(90(4,5)6)50-70(78)60-28-24-22-25-29-60)97-80-44-34-64(92(10,11)12)52-72(80)73-53-65(93(13,14)15)35-45-81(73)97/h22-57H,58H2,1-21H3/i58D2
• InChIKey: UVOYSELOFJBBEW-YCQITYRNSA-N
• XLogP: 24.67
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.71
LogP ≤ 5	24.67
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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102827) is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)C.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 UVOYSELOFJBBEW-YCQITYRNSA-N. The full InChI is InChI=1S/C95H101BN4/c1-89(2,3)58-59-48-86-88-87(49-59)100(79-43-33-63(91(7,8)9)51-71(79)61-30-26-23-27-31-61)85-57-69(98-82-46-36-66(94(16,17)18)54-74(82)75-55-67(95(19,20)21)37-47-83(75)98)39-41-77(85)96(88)76-40-38-68(56-84(76)99(86)78-42-32-62(90(4,5)6)50-70(78)60-28-24-22-25-29-60)97-80-44-34-64(92(10,11)12)52-72(80)73-53-65(93(13,14)15)35-45-81(73)97/h22-57H,58H2,1-21H3/i58D2.

What are the key properties of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 1311.71 g/mol, XLogP of 24.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).