2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile

C83H59BN4 — CID 170537354

About 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile

2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile (PubChem CID 170537354) has the molecular formula C83H59BN4 and a molecular weight of 1149.38 g/mol. Its IUPAC name is 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile
• PubChem CID: 170537354
• Molecular Formula: C83H59BN4
• Molecular Weight: 1149.38 g/mol
• Exact Mass: 1148.65
• IUPAC Name: 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5C#N)c(C(C)(C)C)cc4N(c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(-c5ccccc5)cc2c43)c([2H])c1[2H]
• InChI: InChI=1S/C83H59BN4/c1-83(2,3)71-53-77-73(52-70(71)63-38-20-19-37-60(63)54-85)84-72-48-47-62(86-74-45-23-21-39-68(74)69-40-22-24-46-75(69)86)51-76(72)87(81-64(56-29-11-5-12-30-56)41-25-42-65(81)57-31-13-6-14-32-57)78-49-61(55-27-9-4-10-28-55)50-79(80(78)84)88(77)82-66(58-33-15-7-16-34-58)43-26-44-67(82)59-35-17-8-18-36-59/h4-53H,1-3H3/i5D,6D,7D,8D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,29D,30D,31D,32D,33D,34D,35D,36D,41D,42D,43D,44D
• InChIKey: JQAGOYHUPPWZEF-ZYNLTBHISA-N
• XLogP: 20.04
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.38
LogP ≤ 5	20.04
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 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The IUPAC name of 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile (CID 170537354) is 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile.

What is the SMILES notation for 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The canonical SMILES for 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5C#N)c(C(C)(C)C)cc4N(c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(-c5ccccc5)cc2c43)c([2H])c1[2H].

What is the InChIKey of 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

The InChIKey is JQAGOYHUPPWZEF-ZYNLTBHISA-N. The full InChI is InChI=1S/C83H59BN4/c1-83(2,3)71-53-77-73(52-70(71)63-38-20-19-37-60(63)54-85)84-72-48-47-62(86-74-45-23-21-39-68(74)69-40-22-24-46-75(69)86)51-76(72)87(81-64(56-29-11-5-12-30-56)41-25-42-65(81)57-31-13-6-14-32-57)78-49-61(55-27-9-4-10-28-55)50-79(80(78)84)88(77)82-66(58-33-15-7-16-34-58)43-26-44-67(82)59-35-17-8-18-36-59/h4-53H,1-3H3/i5D,6D,7D,8D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,29D,30D,31D,32D,33D,34D,35D,36D,41D,42D,43D,44D.

What are the key properties of 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile?

2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile has a molecular weight of 1149.38 g/mol, XLogP of 20.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-17-carbazol-9-yl-11-phenyl-8,14-bis[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-4-yl]benzonitrile is sourced from PubChem (CID 170537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).