8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C61H41BN2O — CID 162702352

About 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 162702352) has the molecular formula C61H41BN2O and a molecular weight of 828.82 g/mol. Its IUPAC name is 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 162702352
• Molecular Formula: C61H41BN2O
• Molecular Weight: 828.82 g/mol
• Exact Mass: 828.33
• IUPAC Name: 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccc(-c7ccc8oc9ccc%10ccccc%10c9c8c7)cc6)c6cccc4c65)cc3)cc21
• InChI: InChI=1S/C61H41BN2O/c1-61(2)49-15-6-5-14-46(49)47-33-26-42(37-50(47)61)39-24-31-44(32-25-39)64-54-19-10-8-17-52(54)62-51-16-7-9-18-53(51)63(55-20-11-21-56(64)60(55)62)43-29-22-38(23-30-43)41-28-34-57-48(36-41)59-45-13-4-3-12-40(45)27-35-58(59)65-57/h3-37H,1-2H3
• InChIKey: WCCZDBGZNNYJRU-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.82
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 162702352) is 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccc(-c7ccc8oc9ccc%10ccccc%10c9c8c7)cc6)c6cccc4c65)cc3)cc21.

What is the InChIKey of 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is WCCZDBGZNNYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41BN2O/c1-61(2)49-15-6-5-14-46(49)47-33-26-42(37-50(47)61)39-24-31-44(32-25-39)64-54-19-10-8-17-52(54)62-51-16-7-9-18-53(51)63(55-20-11-21-56(64)60(55)62)43-29-22-38(23-30-43)41-28-34-57-48(36-41)59-45-13-4-3-12-40(45)27-35-58(59)65-57/h3-37H,1-2H3.

What are the key properties of 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 828.82 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162702352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).