11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C56H43BS2 — CID 162054937

About 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 162054937) has the molecular formula C56H43BS2 and a molecular weight of 790.91 g/mol. Its IUPAC name is 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 162054937
• Molecular Formula: C56H43BS2
• Molecular Weight: 790.91 g/mol
• Exact Mass: 790.29
• IUPAC Name: 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)c1cc(-c2cc3c4c(c2)Sc2cc(C(C)(C)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C56H43BS2/c1-35(2)37-29-38(31-40(30-37)54-45-23-13-11-21-43(45)53(36-17-7-5-8-18-36)44-22-12-14-24-46(44)54)39-32-51-55-52(33-39)59-50-34-42(56(3,4)41-19-9-6-10-20-41)27-28-48(50)57(55)47-25-15-16-26-49(47)58-51/h5-35H,1-4H3
• InChIKey: OQQAQJMVMXVNSP-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.91
LogP ≤ 5	13.89
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 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 162054937) is 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)c1cc(-c2cc3c4c(c2)Sc2cc(C(C)(C)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is OQQAQJMVMXVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43BS2/c1-35(2)37-29-38(31-40(30-37)54-45-23-13-11-21-43(45)53(36-17-7-5-8-18-36)44-22-12-14-24-46(44)54)39-32-51-55-52(33-39)59-50-34-42(56(3,4)41-19-9-6-10-20-41)27-28-48(50)57(55)47-25-15-16-26-49(47)58-51/h5-35H,1-4H3.

What are the key properties of 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 790.91 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-5-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162054937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).