8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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

C51H35BN2O — CID 153317450

About 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 153317450) has the molecular formula C51H35BN2O and a molecular weight of 702.67 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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: 153317450
• Molecular Formula: C51H35BN2O
• Molecular Weight: 702.67 g/mol
• Exact Mass: 702.28
• IUPAC Name: 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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(c6cccc7c6oc6ccccc67)c6cccc4c65)cc3)cc21
• InChI: InChI=1S/C51H35BN2O/c1-51(2)39-16-5-3-13-35(39)36-30-27-33(31-40(36)51)32-25-28-34(29-26-32)53-43-19-8-6-17-41(43)52-42-18-7-9-20-44(42)54(46-22-12-21-45(53)49(46)52)47-23-11-15-38-37-14-4-10-24-48(37)55-50(38)47/h3-31H,1-2H3
• InChIKey: PVOFPSJDNGLOCE-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.67
LogP ≤ 5	11.64
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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 153317450) is 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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(c6cccc7c6oc6ccccc67)c6cccc4c65)cc3)cc21.

What is the InChIKey of 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 PVOFPSJDNGLOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35BN2O/c1-51(2)39-16-5-3-13-35(39)36-30-27-33(31-40(36)51)32-25-28-34(29-26-32)53-43-19-8-6-17-41(43)52-42-18-7-9-20-44(42)54(46-22-12-21-45(53)49(46)52)47-23-11-15-38-37-14-4-10-24-48(37)55-50(38)47/h3-31H,1-2H3.

What are the key properties of 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 702.67 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-4-yl-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 153317450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).