8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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

C87H85BN4 — CID 177103390

About 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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 177103390) has the molecular formula C87H85BN4 and a molecular weight of 1199.49 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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: 177103390
• Molecular Formula: C87H85BN4
• Molecular Weight: 1199.49 g/mol
• Exact Mass: 1198.70
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C87H85BN4/c1-83(2,3)54-55-46-80-82-81(47-55)92(77-45-39-61(87(13,14)15)51-69(77)57-27-25-29-59(49-57)85(7,8)9)79-53-63(90-74-36-22-18-32-66(74)67-33-19-23-37-75(67)90)41-43-71(79)88(82)70-42-40-62(89-72-34-20-16-30-64(72)65-31-17-21-35-73(65)89)52-78(70)91(80)76-44-38-60(86(10,11)12)50-68(76)56-26-24-28-58(48-56)84(4,5)6/h16-53H,54H2,1-15H3/i54D2
• InChIKey: DZVILQPLQGWPLB-BKGGCFEVSA-N
• XLogP: 22.08
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.49
LogP ≤ 5	22.08
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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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 177103390) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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 DZVILQPLQGWPLB-BKGGCFEVSA-N. The full InChI is InChI=1S/C87H85BN4/c1-83(2,3)54-55-46-80-82-81(47-55)92(77-45-39-61(87(13,14)15)51-69(77)57-27-25-29-59(49-57)85(7,8)9)79-53-63(90-74-36-22-18-32-66(74)67-33-19-23-37-75(67)90)41-43-71(79)88(82)70-42-40-62(89-72-34-20-16-30-64(72)65-31-17-21-35-73(65)89)52-78(70)91(80)76-44-38-60(86(10,11)12)50-68(76)56-26-24-28-58(48-56)84(4,5)6/h16-53H,54H2,1-15H3/i54D2.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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 1199.49 g/mol, XLogP of 22.08, 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-(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-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 177103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).