6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C86H68BN3 — CID 167401249

About 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 167401249) has the molecular formula C86H68BN3 and a molecular weight of 1162.37 g/mol. Its IUPAC name is 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 167401249
• Molecular Formula: C86H68BN3
• Molecular Weight: 1162.37 g/mol
• Exact Mass: 1161.60
• IUPAC Name: 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)Nc1c(cc(-c4ccccc4)cc1-c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)B3c1cc(-c3ccccc3)cc(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c1N2
• InChI: InChI=1S/C86H68BN3/c1-85(2,3)63-49-68(57-33-17-9-18-34-57)80(69(50-63)58-35-19-10-20-36-58)72-45-61(55-29-13-7-14-30-55)47-74-83(72)88-76-53-65(90-78-43-27-25-41-66(78)67-42-26-28-44-79(67)90)54-77-82(76)87(74)75-48-62(56-31-15-8-16-32-56)46-73(84(75)89-77)81-70(59-37-21-11-22-38-59)51-64(86(4,5)6)52-71(81)60-39-23-12-24-40-60/h7-54,88-89H,1-6H3/i25D,26D,27D,28D,41D,42D,43D,44D
• InChIKey: TYVAPJBFNCJGIO-VGNHMSLLSA-N
• XLogP: 21.34
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.37
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	2
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 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 167401249) is 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)Nc1c(cc(-c4ccccc4)cc1-c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)B3c1cc(-c3ccccc3)cc(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c1N2.

What is the InChIKey of 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is TYVAPJBFNCJGIO-VGNHMSLLSA-N. The full InChI is InChI=1S/C86H68BN3/c1-85(2,3)63-49-68(57-33-17-9-18-34-57)80(69(50-63)58-35-19-10-20-36-58)72-45-61(55-29-13-7-14-30-55)47-74-83(72)88-76-53-65(90-78-43-27-25-41-66(78)67-42-26-28-44-79(67)90)54-77-82(76)87(74)75-48-62(56-31-15-8-16-32-56)46-73(84(75)89-77)81-70(59-37-21-11-22-38-59)51-64(86(4,5)6)52-71(81)60-39-23-12-24-40-60/h7-54,88-89H,1-6H3/i25D,26D,27D,28D,41D,42D,43D,44D.

What are the key properties of 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1162.37 g/mol, XLogP of 21.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 167401249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).