8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C98H108BN3 — CID 167401627

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 167401627) has the molecular formula C98H108BN3 and a molecular weight of 1344.81 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 167401627
• Molecular Formula: C98H108BN3
• Molecular Weight: 1344.81 g/mol
• Exact Mass: 1343.90
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c(C(C)(C)C)c([2H])c2c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3n(-c3cc4c5c(c3)N(c3c(-c6ccc(C(C)(C)C)cc6)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)ccc3B5c3cc(C(C)(C)C)ccc3N4c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2c1[2H]
• InChI: InChI=1S/C98H108BN3/c1-91(2,3)65-39-31-61(32-40-65)74-27-25-28-75(62-33-41-66(42-34-62)92(4,5)6)89(74)101-84-54-50-71(97(19,20)21)57-81(84)99-80-51-47-72(98(22,23)24)58-85(80)102(90-76(63-35-43-67(44-36-63)93(7,8)9)29-26-30-77(90)64-37-45-68(46-38-64)94(10,11)12)87-60-73(59-86(101)88(87)99)100-82-52-48-69(95(13,14)15)55-78(82)79-56-70(96(16,17)18)49-53-83(79)100/h25-60H,1-24H3/i48D,49D,52D,53D,55D,56D
• InChIKey: KYKFYJFWGBIUBO-SMRWUWPPSA-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	1344.81
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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 167401627) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c(C(C)(C)C)c([2H])c2c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3n(-c3cc4c5c(c3)N(c3c(-c6ccc(C(C)(C)C)cc6)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)ccc3B5c3cc(C(C)(C)C)ccc3N4c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2c1[2H].

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is KYKFYJFWGBIUBO-SMRWUWPPSA-N. The full InChI is InChI=1S/C98H108BN3/c1-91(2,3)65-39-31-61(32-40-65)74-27-25-28-75(62-33-41-66(42-34-62)92(4,5)6)89(74)101-84-54-50-71(97(19,20)21)57-81(84)99-80-51-47-72(98(22,23)24)58-85(80)102(90-76(63-35-43-67(44-36-63)93(7,8)9)29-26-30-77(90)64-37-45-68(46-38-64)94(10,11)12)87-60-73(59-86(101)88(87)99)100-82-52-48-69(95(13,14)15)55-78(82)79-56-70(96(16,17)18)49-53-83(79)100/h25-60H,1-24H3/i48D,49D,52D,53D,55D,56D.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1344.81 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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4,17-ditert-butyl-11-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 167401627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).