8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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

C102H94BN5OS — CID 176590175

About 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 176590175) has the molecular formula C102H94BN5OS and a molecular weight of 1448.79 g/mol. Its IUPAC name is 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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: 176590175
• Molecular Formula: C102H94BN5OS
• Molecular Weight: 1448.79 g/mol
• Exact Mass: 1447.73
• IUPAC Name: 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc5c(c3)oc3ccccc35)c3cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc4c(c3)sc3ccccc34)c2c1
• InChI: InChI=1S/C102H94BN5OS/c1-97(2,3)59-27-37-70-71-38-28-60(98(4,5)6)48-83(71)104(82(70)47-59)65-35-45-80-88(53-65)106(67-33-43-77-76-23-19-21-25-92(76)109-93(77)57-67)90-55-69(108-86-51-63(101(13,14)15)31-41-74(86)75-42-32-64(52-87(75)108)102(16,17)18)56-91-96(90)103(80)81-46-36-66(54-89(81)107(91)68-34-44-79-78-24-20-22-26-94(78)110-95(79)58-68)105-84-49-61(99(7,8)9)29-39-72(84)73-40-30-62(50-85(73)105)100(10,11)12/h19-58H,1-18H3
• InChIKey: RVLIROOXYNPCAM-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 34.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1448.79
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 176590175) is 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc5c(c3)oc3ccccc35)c3cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc4c(c3)sc3ccccc34)c2c1.

What is the InChIKey of 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 RVLIROOXYNPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H94BN5OS/c1-97(2,3)59-27-37-70-71-38-28-60(98(4,5)6)48-83(71)104(82(70)47-59)65-35-45-80-88(53-65)106(67-33-43-77-76-23-19-21-25-92(76)109-93(77)57-67)90-55-69(108-86-51-63(101(13,14)15)31-41-74(86)75-42-32-64(52-87(75)108)102(16,17)18)56-91-96(90)103(80)81-46-36-66(54-89(81)107(91)68-34-44-79-78-24-20-22-26-94(78)110-95(79)58-68)105-84-49-61(99(7,8)9)29-39-72(84)73-40-30-62(50-85(73)105)100(10,11)12/h19-58H,1-18H3.

What are the key properties of 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 1448.79 g/mol, XLogP of 27.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-3-yl-14-dibenzothiophen-3-yl-5,11,17-tris(2,7-ditert-butylcarbazol-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 176590175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).