8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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

C98H75BN4 — CID 170532977

About 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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

8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 170532977) has the molecular formula C98H75BN4 and a molecular weight of 1324.55 g/mol. Its IUPAC name is 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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: 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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: 170532977
• Molecular Formula: C98H75BN4
• Molecular Weight: 1324.55 g/mol
• Exact Mass: 1323.64
• IUPAC Name: 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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])c(-c2cc3c4c(c2)N(c2c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C98H75BN4/c1-97(2,3)73-50-55-87-81(62-73)82-63-74(98(4,5)6)51-56-88(82)101(87)91-46-28-44-78(71-49-52-86-80(57-71)79-41-25-26-45-85(79)100(86)75-39-23-12-24-40-75)96(91)103-90-54-48-70(65-31-15-8-16-32-65)59-84(90)99-83-58-69(64-29-13-7-14-30-64)47-53-89(83)102(92-60-72(61-93(103)94(92)99)66-33-17-9-18-34-66)95-76(67-35-19-10-20-36-67)42-27-43-77(95)68-37-21-11-22-38-68/h7-63H,1-6H3/i9D,17D,18D,33D,34D
• InChIKey: NOGCYORIBGXOOZ-YGZSDZHRSA-N
• XLogP: 24.56
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.55
LogP ≤ 5	24.56
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 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 170532977) is 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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])c(-c2cc3c4c(c2)N(c2c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 NOGCYORIBGXOOZ-YGZSDZHRSA-N. The full InChI is InChI=1S/C98H75BN4/c1-97(2,3)73-50-55-87-81(62-73)82-63-74(98(4,5)6)51-56-88(82)101(87)91-46-28-44-78(71-49-52-86-80(57-71)79-41-25-26-45-85(79)100(86)75-39-23-12-24-40-75)96(91)103-90-54-48-70(65-31-15-8-16-32-65)59-84(90)99-83-58-69(64-29-13-7-14-30-64)47-53-89(83)102(92-60-72(61-93(103)94(92)99)66-33-17-9-18-34-66)95-76(67-35-19-10-20-36-67)42-27-43-77(95)68-37-21-11-22-38-68/h7-63H,1-6H3/i9D,17D,18D,33D,34D.

What are the key properties of 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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?

8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 1324.55 g/mol, XLogP of 24.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(9-phenylcarbazol-3-yl)phenyl]-14-(2,6-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-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 170532977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).