11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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

C106H76BN3 — CID 169076507

About 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 169076507) has the molecular formula C106H76BN3 and a molecular weight of 1406.63 g/mol. Its IUPAC name is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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: 169076507
• Molecular Formula: C106H76BN3
• Molecular Weight: 1406.63 g/mol
• Exact Mass: 1405.64
• IUPAC Name: 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc1B3c1cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C106H76BN3/c1-106(2,3)87-56-59-98-94(68-87)93-48-28-29-53-97(93)108(98)88-69-101-103-102(70-88)110(105-91(77-44-24-10-25-45-77)51-31-52-92(105)78-46-26-11-27-47-78)100-58-55-80(86-64-83(73-36-16-6-17-37-73)61-84(65-86)74-38-18-7-19-39-74)67-96(100)107(103)95-66-79(85-62-81(71-32-12-4-13-33-71)60-82(63-85)72-34-14-5-15-35-72)54-57-99(95)109(101)104-89(75-40-20-8-21-41-75)49-30-50-90(104)76-42-22-9-23-43-76/h4-70H,1-3H3/i28D,29D,48D,53D
• InChIKey: AGEURICJPLBAOK-MBMKECHSSA-N
• XLogP: 26.83
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.63
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 169076507) is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc1B3c1cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 AGEURICJPLBAOK-MBMKECHSSA-N. The full InChI is InChI=1S/C106H76BN3/c1-106(2,3)87-56-59-98-94(68-87)93-48-28-29-53-97(93)108(98)88-69-101-103-102(70-88)110(105-91(77-44-24-10-25-45-77)51-31-52-92(105)78-46-26-11-27-47-78)100-58-55-80(86-64-83(73-36-16-6-17-37-73)61-84(65-86)74-38-18-7-19-39-74)67-96(100)107(103)95-66-79(85-62-81(71-32-12-4-13-33-71)60-82(63-85)72-34-14-5-15-35-72)54-57-99(95)109(101)104-89(75-40-20-8-21-41-75)49-30-50-90(104)76-42-22-9-23-43-76/h4-70H,1-3H3/i28D,29D,48D,53D.

What are the key properties of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 1406.63 g/mol, XLogP of 26.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 169076507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).