11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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

C90H58BN3O2 — CID 174090186

About 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 174090186) has the molecular formula C90H58BN3O2 and a molecular weight of 1224.28 g/mol. Its IUPAC name is 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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: 174090186
• Molecular Formula: C90H58BN3O2
• Molecular Weight: 1224.28 g/mol
• Exact Mass: 1223.46
• IUPAC Name: 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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: C1=CC2c3ccccc3N(c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3cc(-c6ccc7c(c6)oc6ccc(-c8ccccc8)cc67)ccc3B5c3ccc(-c5ccc6c(c5)oc5ccc(-c7ccccc7)cc56)cc3N4c3ccc(-c4ccccc4)cc3)C2C=C1
• InChI: InChI=1S/C90H58BN3O2/c1-5-17-57(18-6-1)61-29-39-69(40-30-61)92-82-51-65(67-33-43-74-76-49-63(59-21-9-3-10-22-59)37-47-86(76)95-88(74)53-67)35-45-78(82)91-79-46-36-66(68-34-44-75-77-50-64(60-23-11-4-12-24-60)38-48-87(77)96-89(75)54-68)52-83(79)93(70-41-31-62(32-42-70)58-19-7-2-8-20-58)85-56-71(55-84(92)90(85)91)94-80-27-15-13-25-72(80)73-26-14-16-28-81(73)94/h1-56,72,80H
• InChIKey: ADGZDDDNWUQWBP-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.28
LogP ≤ 5	22.30
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 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 174090186) is 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 C1=CC2c3ccccc3N(c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3cc(-c6ccc7c(c6)oc6ccc(-c8ccccc8)cc67)ccc3B5c3ccc(-c5ccc6c(c5)oc5ccc(-c7ccccc7)cc56)cc3N4c3ccc(-c4ccccc4)cc3)C2C=C1.

What is the InChIKey of 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 ADGZDDDNWUQWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H58BN3O2/c1-5-17-57(18-6-1)61-29-39-69(40-30-61)92-82-51-65(67-33-43-74-76-49-63(59-21-9-3-10-22-59)37-47-86(76)95-88(74)53-67)35-45-78(82)91-79-46-36-66(68-34-44-75-77-50-64(60-23-11-4-12-24-60)38-48-87(77)96-89(75)54-68)52-83(79)93(70-41-31-62(32-42-70)58-19-7-2-8-20-58)85-56-71(55-84(92)90(85)91)94-80-27-15-13-25-72(80)73-26-14-16-28-81(73)94/h1-56,72,80H.

What are the key properties of 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 1224.28 g/mol, XLogP of 22.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-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 174090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).