4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C98H108BN3 — CID 167401539

About 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 167401539) has the molecular formula C98H108BN3 and a molecular weight of 1346.82 g/mol. Its IUPAC name is 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 167401539
• Molecular Formula: C98H108BN3
• Molecular Weight: 1346.82 g/mol
• Exact Mass: 1345.91
• IUPAC Name: 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C98H108BN3/c1-91(2,3)69-44-65(45-70(55-69)92(4,5)6)61-36-40-77(41-37-61)100-86-42-38-63(67-48-73(95(13,14)15)57-74(49-67)96(16,17)18)53-82(86)99-83-54-64(68-50-75(97(19,20)21)58-76(51-68)98(22,23)24)39-43-87(83)101(78-31-29-30-62(52-78)66-46-71(93(7,8)9)56-72(47-66)94(10,11)12)89-60-79(59-88(100)90(89)99)102-84-34-27-25-32-80(84)81-33-26-28-35-85(81)102/h25-60H,1-24H3/i25D,26D,27D,28D,32D,33D,34D,35D
• InChIKey: FMXGJLOBJFZNFN-SGBJXGADSA-N
• XLogP: 25.91
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.82
LogP ≤ 5	25.91
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 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 167401539) is 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 FMXGJLOBJFZNFN-SGBJXGADSA-N. The full InChI is InChI=1S/C98H108BN3/c1-91(2,3)69-44-65(45-70(55-69)92(4,5)6)61-36-40-77(41-37-61)100-86-42-38-63(67-48-73(95(13,14)15)57-74(49-67)96(16,17)18)53-82(86)99-83-54-64(68-50-75(97(19,20)21)58-76(51-68)98(22,23)24)39-43-87(83)101(78-31-29-30-62(52-78)66-46-71(93(7,8)9)56-72(47-66)94(10,11)12)89-60-79(59-88(100)90(89)99)102-84-34-27-25-32-80(84)81-33-26-28-35-85(81)102/h25-60H,1-24H3/i25D,26D,27D,28D,32D,33D,34D,35D.

What are the key properties of 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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?

4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1346.82 g/mol, XLogP of 25.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(3,5-ditert-butylphenyl)-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 167401539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).