4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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

C46H39BS2 — CID 159566110

About 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 159566110) has the molecular formula C46H39BS2 and a molecular weight of 671.79 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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: 159566110
• Molecular Formula: C46H39BS2
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.29
• IUPAC Name: 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4c5c(c3)Sc3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3S4)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C46H39BS2/c1-45(2,3)30-20-22-38-36(26-30)47-37-27-31(46(4,5)6)21-23-39(37)49-41-25-29(24-40(48-38)44(41)47)43-34-18-12-10-16-32(34)42(28-14-8-7-9-15-28)33-17-11-13-19-35(33)43/h7-27H,1-6H3/i7D,8D,9D,14D,15D
• InChIKey: MZMOOQJPLHYKJK-CFPNEJFESA-N
• XLogP: 11.37
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	11.37
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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 159566110) is 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4c5c(c3)Sc3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3S4)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 MZMOOQJPLHYKJK-CFPNEJFESA-N. The full InChI is InChI=1S/C46H39BS2/c1-45(2,3)30-20-22-38-36(26-30)47-37-27-31(46(4,5)6)21-23-39(37)49-41-25-29(24-40(48-38)44(41)47)43-34-18-12-10-16-32(34)42(28-14-8-7-9-15-28)33-17-11-13-19-35(33)43/h7-27H,1-6H3/i7D,8D,9D,14D,15D.

What are the key properties of 4,18-ditert-butyl-11-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 671.79 g/mol, XLogP of 11.37, 2 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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-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 159566110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).