11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide

C48H31BO4S2 — CID 153293362

About 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide

11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide (PubChem CID 153293362) has the molecular formula C48H31BO4S2 and a molecular weight of 746.72 g/mol. Its IUPAC name is 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide.

Molecular Properties

• Compound Name: 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
• PubChem CID: 153293362
• Molecular Formula: C48H31BO4S2
• Molecular Weight: 746.72 g/mol
• Exact Mass: 746.18
• IUPAC Name: 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
• SMILES: O=S1(=O)c2ccccc2B2c3ccccc3S(=O)(=O)c3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)cc1c32
• InChI: InChI=1S/C48H31BO4S2/c50-54(51)44-24-6-4-22-42(44)49-43-23-5-7-25-45(43)55(52,53)47-31-41(30-46(54)48(47)49)40-21-11-20-39(29-40)38-19-10-18-37(28-38)36-17-9-16-35(27-36)34-15-8-14-33(26-34)32-12-2-1-3-13-32/h1-31H
• InChIKey: VZFQUULDSMAJRX-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.72
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?

The IUPAC name of 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide (CID 153293362) is 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide.

What is the SMILES notation for 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?

The canonical SMILES for 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide is O=S1(=O)c2ccccc2B2c3ccccc3S(=O)(=O)c3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)cc1c32.

What is the InChIKey of 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?

The InChIKey is VZFQUULDSMAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BO4S2/c50-54(51)44-24-6-4-22-42(44)49-43-23-5-7-25-45(43)55(52,53)47-31-41(30-46(54)48(47)49)40-21-11-20-39(29-40)38-19-10-18-37(28-38)36-17-9-16-35(27-36)34-15-8-14-33(26-34)32-12-2-1-3-13-32/h1-31H.

What are the key properties of 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?

11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide has a molecular weight of 746.72 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide is sourced from PubChem (CID 153293362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).