4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene

C61H53BS2 — CID 160662518

About 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene

4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene (PubChem CID 160662518) has the molecular formula C61H53BS2 and a molecular weight of 861.04 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene
• PubChem CID: 160662518
• Molecular Formula: C61H53BS2
• Molecular Weight: 861.04 g/mol
• Exact Mass: 860.37
• IUPAC Name: 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc(C(C)(C)c5ccccc5)c4)cc(c31)S2
• InChI: InChI=1S/C61H53BS2/c1-59(2,3)43-27-29-52-50(36-43)62-51-37-44(60(4,5)6)28-30-53(51)64-55-35-40(34-54(63-52)58(55)62)39-31-41(33-45(32-39)61(7,8)42-21-13-10-14-22-42)57-48-25-17-15-23-46(48)56(38-19-11-9-12-20-38)47-24-16-18-26-49(47)57/h9-37H,1-8H3
• InChIKey: FKPSKVDQKPBEQI-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.04
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene?

The IUPAC name of 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene (CID 160662518) is 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene?

The canonical SMILES for 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc(C(C)(C)c5ccccc5)c4)cc(c31)S2.

What is the InChIKey of 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene?

The InChIKey is FKPSKVDQKPBEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53BS2/c1-59(2,3)43-27-29-52-50(36-43)62-51-37-44(60(4,5)6)28-30-53(51)64-55-35-40(34-54(63-52)58(55)62)39-31-41(33-45(32-39)61(7,8)42-21-13-10-14-22-42)57-48-25-17-15-23-46(48)56(38-19-11-9-12-20-38)47-24-16-18-26-49(47)57/h9-37H,1-8H3.

What are the key properties of 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene?

4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene has a molecular weight of 861.04 g/mol, XLogP of 15.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-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-nonaene is sourced from PubChem (CID 160662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).