18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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

C89H90BN3O — CID 170671426

About 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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

18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 170671426) has the molecular formula C89H90BN3O and a molecular weight of 1233.56 g/mol. Its IUPAC name is 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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: 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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: 170671426
• Molecular Formula: C89H90BN3O
• Molecular Weight: 1233.56 g/mol
• Exact Mass: 1232.75
• IUPAC Name: 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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])c(-c2ccc3c(c2)B2c4cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)n5)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)O3)c([2H])c1[2H]
• InChI: InChI=1S/C89H90BN3O/c1-84(2,3)63-35-38-76-70(53-63)71-54-64(85(4,5)6)36-39-77(71)93(76)82-50-61(59-41-65(86(7,8)9)51-66(42-59)87(10,11)12)47-74(91-82)58-33-37-78-72(46-58)90-73-45-57(55-27-21-19-22-28-55)34-40-80(73)94-81-49-62(60-43-67(88(13,14)15)52-68(44-60)89(16,17)18)48-79(83(81)90)92(78)75-32-26-25-31-69(75)56-29-23-20-24-30-56/h19-54H,1-18H3/i19D,21D,22D,27D,28D
• InChIKey: NRIFIGRKQFYADC-PINXZGLVSA-N
• XLogP: 22.70
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.56
LogP ≤ 5	22.70
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 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 170671426) is 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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])c(-c2ccc3c(c2)B2c4cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)n5)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)O3)c([2H])c1[2H].

What is the InChIKey of 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 NRIFIGRKQFYADC-PINXZGLVSA-N. The full InChI is InChI=1S/C89H90BN3O/c1-84(2,3)63-35-38-76-70(53-63)71-54-64(85(4,5)6)36-39-77(71)93(76)82-50-61(59-41-65(86(7,8)9)51-66(42-59)87(10,11)12)47-74(91-82)58-33-37-78-72(46-58)90-73-45-57(55-27-21-19-22-28-55)34-40-80(73)94-81-49-62(60-43-67(88(13,14)15)52-68(44-60)89(16,17)18)48-79(83(81)90)92(78)75-32-26-25-31-69(75)56-29-23-20-24-30-56/h19-54H,1-18H3/i19D,21D,22D,27D,28D.

What are the key properties of 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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?

18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 1233.56 g/mol, XLogP of 22.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 170671426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).