8-(4-dibenzothiophen-4-ylphenyl)-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

C57H39BN2S — CID 153317191

About 8-(4-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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 153317191) has the molecular formula C57H39BN2S and a molecular weight of 794.83 g/mol. Its IUPAC name is 8-(4-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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: 153317191
• Molecular Formula: C57H39BN2S
• Molecular Weight: 794.83 g/mol
• Exact Mass: 794.29
• IUPAC Name: 8-(4-dibenzothiophen-4-ylphenyl)-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(c6ccc(-c7cccc8c7sc7ccccc78)cc6)c6cccc4c65)cc3)cc21
• InChI: InChI=1S/C57H39BN2S/c1-57(2)46-17-5-3-13-42(46)43-34-29-38(35-47(43)57)36-25-30-39(31-26-36)59-50-20-8-6-18-48(50)58-49-19-7-9-21-51(49)60(53-23-12-22-52(59)55(53)58)40-32-27-37(28-33-40)41-15-11-16-45-44-14-4-10-24-54(44)61-56(41)45/h3-35H,1-2H3
• InChIKey: NMDXVYPJDNVIFE-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.83
LogP ≤ 5	13.78
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-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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 153317191) is 8-(4-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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(c6ccc(-c7cccc8c7sc7ccccc78)cc6)c6cccc4c65)cc3)cc21.

What is the InChIKey of 8-(4-dibenzothiophen-4-ylphenyl)-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 NMDXVYPJDNVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39BN2S/c1-57(2)46-17-5-3-13-42(46)43-34-29-38(35-47(43)57)36-25-30-39(31-26-36)59-50-20-8-6-18-48(50)58-49-19-7-9-21-51(49)60(53-23-12-22-52(59)55(53)58)40-32-27-37(28-33-40)41-15-11-16-45-44-14-4-10-24-54(44)61-56(41)45/h3-35H,1-2H3.

What are the key properties of 8-(4-dibenzothiophen-4-ylphenyl)-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-(4-dibenzothiophen-4-ylphenyl)-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 794.83 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-dibenzothiophen-4-ylphenyl)-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 153317191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).