3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

C53H42BNS2 — CID 158531763

About 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 158531763) has the molecular formula C53H42BNS2 and a molecular weight of 767.87 g/mol. Its IUPAC name is 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• PubChem CID: 158531763
• Molecular Formula: C53H42BNS2
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.29
• IUPAC Name: 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)Sc1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccc(C(C)(C)C)cc1S3
• InChI: InChI=1S/C53H42BNS2/c1-52(2,3)37-20-22-43-45(29-37)56-47-27-35(28-48-51(47)54(43)44-23-21-38(53(4,5)6)30-46(44)57-48)34-24-32(31-55)25-36(26-34)50-41-18-12-10-16-39(41)49(33-14-8-7-9-15-33)40-17-11-13-19-42(40)50/h7-30H,1-6H3
• InChIKey: GENXBOUKGWSKAU-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 23.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The IUPAC name of 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (CID 158531763) is 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

What is the SMILES notation for 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The canonical SMILES for 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)Sc1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccc(C(C)(C)C)cc1S3.

What is the InChIKey of 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The InChIKey is GENXBOUKGWSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42BNS2/c1-52(2,3)37-20-22-43-45(29-37)56-47-27-35(28-48-51(47)54(43)44-23-21-38(53(4,5)6)30-46(44)57-48)34-24-32(31-55)25-36(26-34)50-41-18-12-10-16-39(41)49(33-14-8-7-9-15-33)40-17-11-13-19-42(40)50/h7-30H,1-6H3.

What are the key properties of 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 767.87 g/mol, XLogP of 12.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,17-ditert-butyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 158531763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).