11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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

C113H110BN3O — CID 176873640

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 176873640) has the molecular formula C113H110BN3O and a molecular weight of 1536.95 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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: 176873640
• Molecular Formula: C113H110BN3O
• Molecular Weight: 1536.95 g/mol
• Exact Mass: 1535.87
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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: CC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C113H110BN3O/c1-106(2,3)74-48-54-94(88(64-74)70-57-76(108(7,8)9)62-77(58-70)109(10,11)12)116-96-53-47-69(82-42-34-43-86-84-40-30-33-46-101(84)118-105(82)86)61-92(96)114-91-52-50-81(115-93-45-32-29-41-87(93)102-97(115)56-51-85-83-39-28-31-44-90(83)113(103(85)102,72-35-24-22-25-36-72)73-37-26-23-27-38-73)68-98(91)117(100-67-80(112(19,20)21)66-99(116)104(100)114)95-55-49-75(107(4,5)6)65-89(95)71-59-78(110(13,14)15)63-79(60-71)111(16,17)18/h22-68H,1-21H3
• InChIKey: CXMVDTBWXLRXCJ-UHFFFAOYSA-N
• XLogP: 29.21
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1536.95
LogP ≤ 5	29.21
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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 176873640) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 CC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 CXMVDTBWXLRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H110BN3O/c1-106(2,3)74-48-54-94(88(64-74)70-57-76(108(7,8)9)62-77(58-70)109(10,11)12)116-96-53-47-69(82-42-34-43-86-84-40-30-33-46-101(84)118-105(82)86)61-92(96)114-91-52-50-81(115-93-45-32-29-41-87(93)102-97(115)56-51-85-83-39-28-31-44-90(83)113(103(85)102,72-35-24-22-25-36-72)73-37-26-23-27-38-73)68-98(91)117(100-67-80(112(19,20)21)66-99(116)104(100)114)95-55-49-75(107(4,5)6)65-89(95)71-59-78(110(13,14)15)63-79(60-71)111(16,17)18/h22-68H,1-21H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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?

11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 1536.95 g/mol, XLogP of 29.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(12,12-diphenylindeno[1,2-c]carbazol-5-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 176873640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).