11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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

C90H88BN3O — CID 171425533

About 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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

11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425533) has the molecular formula C90H88BN3O and a molecular weight of 1238.53 g/mol. Its IUPAC name is 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: 171425533
• Molecular Formula: C90H88BN3O
• Molecular Weight: 1238.53 g/mol
• Exact Mass: 1237.70
• IUPAC Name: 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: CC(C)(C)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4ccc5c(c4)oc4ccccc45)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C90H88BN3O/c1-85(2,3)61-43-59(44-62(50-61)86(4,5)6)57-32-39-78-74(48-57)91-75-49-58(60-45-63(87(7,8)9)51-64(46-60)88(10,11)12)33-40-79(75)93(66-36-37-71-70-25-19-22-28-82(70)95-83(71)54-66)81-53-67(94-76-26-20-17-23-68(76)69-24-18-21-27-77(69)94)52-80(84(81)91)92(78)65-34-29-55(30-35-65)56-31-38-72-73(47-56)90(15,16)42-41-89(72,13)14/h17-40,43-54H,41-42H2,1-16H3
• InChIKey: ZGIVVQOKWZCLEJ-UHFFFAOYSA-N
• XLogP: 23.31
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.53
LogP ≤ 5	23.31
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-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425533) is 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 CC(C)(C)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4ccc5c(c4)oc4ccccc45)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 ZGIVVQOKWZCLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H88BN3O/c1-85(2,3)61-43-59(44-62(50-61)86(4,5)6)57-32-39-78-74(48-57)91-75-49-58(60-45-63(87(7,8)9)51-64(46-60)88(10,11)12)33-40-79(75)93(66-36-37-71-70-25-19-22-28-82(70)95-83(71)54-66)81-53-67(94-76-26-20-17-23-68(76)69-24-18-21-27-77(69)94)52-80(84(81)91)92(78)65-34-29-55(30-35-65)56-31-38-72-73(47-56)90(15,16)42-41-89(72,13)14/h17-40,43-54H,41-42H2,1-16H3.

What are the key properties of 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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?

11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 1238.53 g/mol, XLogP of 23.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-8-dibenzofuran-3-yl-4,18-bis(3,5-ditert-butylphenyl)-14-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).