2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole

C66H55BN6O — CID 162782020

About 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole

2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole (PubChem CID 162782020) has the molecular formula C66H55BN6O and a molecular weight of 959.02 g/mol. Its IUPAC name is 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole
• PubChem CID: 162782020
• Molecular Formula: C66H55BN6O
• Molecular Weight: 959.02 g/mol
• Exact Mass: 958.45
• IUPAC Name: 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(B4N(c5ccccc5)c5ccccc5N4c4ccccc4)cc3c3ccc(Oc4ccc5c(c4)c4nc(-c6ccccc6)c6n4c4c(cccc54)C(C)(C)C6(C)C)cc32)c1
• InChI: InChI=1S/C66H55BN6O/c1-64(2,3)43-36-37-68-59(38-43)70-55-35-30-44(67-72(45-22-13-9-14-23-45)56-28-17-18-29-57(56)73(67)46-24-15-10-16-25-46)39-52(55)50-34-32-48(41-58(50)70)74-47-31-33-49-51-26-19-27-54-61(51)71-62(66(6,7)65(54,4)5)60(42-20-11-8-12-21-42)69-63(71)53(49)40-47/h8-41H,1-7H3
• InChIKey: XZVOMTZTWCUQHX-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 50.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.02
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole?

The IUPAC name of 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole (CID 162782020) is 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole.

What is the SMILES notation for 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole?

The canonical SMILES for 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole is CC(C)(C)c1ccnc(-n2c3ccc(B4N(c5ccccc5)c5ccccc5N4c4ccccc4)cc3c3ccc(Oc4ccc5c(c4)c4nc(-c6ccccc6)c6n4c4c(cccc54)C(C)(C)C6(C)C)cc32)c1.

What is the InChIKey of 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole?

The InChIKey is XZVOMTZTWCUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN6O/c1-64(2,3)43-36-37-68-59(38-43)70-55-35-30-44(67-72(45-22-13-9-14-23-45)56-28-17-18-29-57(56)73(67)46-24-15-10-16-25-46)39-52(55)50-34-32-48(41-58(50)70)74-47-31-33-49-51-26-19-27-54-61(51)71-62(66(6,7)65(54,4)5)60(42-20-11-8-12-21-42)69-63(71)53(49)40-47/h8-41H,1-7H3.

What are the key properties of 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole?

2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole has a molecular weight of 959.02 g/mol, XLogP of 16.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 162782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).