5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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

C100H80BN3O2 — CID 168725884

About 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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

5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 168725884) has the molecular formula C100H80BN3O2 and a molecular weight of 1366.57 g/mol. Its IUPAC name is 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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: 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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: 168725884
• Molecular Formula: C100H80BN3O2
• Molecular Weight: 1366.57 g/mol
• Exact Mass: 1365.63
• IUPAC Name: 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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: CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5B5c6ccc(-c7ccc8oc9ccccc9c8c7)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc4c65)cc3)ccc21
• InChI: InChI=1S/C100H80BN3O2/c1-97(2)48-50-99(5,6)82-55-66(30-41-80(82)97)61-26-37-72(38-27-61)103-88-57-68(63-35-46-94-78(53-63)75-21-13-16-24-92(75)105-94)32-43-84(88)101-85-44-33-69(64-36-47-95-79(54-64)76-22-14-17-25-93(76)106-95)58-89(85)104(73-39-28-62(29-40-73)67-31-42-81-83(56-67)100(7,8)51-49-98(81,3)4)91-60-70(59-90(103)96(91)101)65-34-45-87-77(52-65)74-20-12-15-23-86(74)102(87)71-18-10-9-11-19-71/h9-47,52-60H,48-51H2,1-8H3
• InChIKey: NCNXWQVASPAOFD-UHFFFAOYSA-N
• XLogP: 25.70
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1366.57
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 168725884) is 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5B5c6ccc(-c7ccc8oc9ccccc9c8c7)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc4c65)cc3)ccc21.

What is the InChIKey of 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 NCNXWQVASPAOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H80BN3O2/c1-97(2)48-50-99(5,6)82-55-66(30-41-80(82)97)61-26-37-72(38-27-61)103-88-57-68(63-35-46-94-78(53-63)75-21-13-16-24-92(75)105-94)32-43-84(88)101-85-44-33-69(64-36-47-95-79(54-64)76-22-14-17-25-93(76)106-95)58-89(85)104(73-39-28-62(29-40-73)67-31-42-81-83(56-67)100(7,8)51-49-98(81,3)4)91-60-70(59-90(103)96(91)101)65-34-45-87-77(52-65)74-20-12-15-23-86(74)102(87)71-18-10-9-11-19-71/h9-47,52-60H,48-51H2,1-8H3.

What are the key properties of 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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?

5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 1366.57 g/mol, XLogP of 25.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(dibenzofuran-2-yl)-11-(9-phenylcarbazol-3-yl)-8,14-bis[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 168725884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).