15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C45H28N2O2S — CID 122486367

About 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486367) has the molecular formula C45H28N2O2S and a molecular weight of 660.80 g/mol. Its IUPAC name is 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486367
• Molecular Formula: C45H28N2O2S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.19
• IUPAC Name: 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: O=S1(=O)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C45H28N2O2S/c48-50(49)40-21-11-20-38-44(40)47(45(46-38)32-14-5-2-6-15-32)39-27-26-33(28-41(39)50)43-36-18-9-7-16-34(36)42(35-17-8-10-19-37(35)43)31-24-22-30(23-25-31)29-12-3-1-4-13-29/h1-28H
• InChIKey: WHDXGCMLGOIKOP-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486367) is 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is O=S1(=O)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is WHDXGCMLGOIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2S/c48-50(49)40-21-11-20-38-44(40)47(45(46-38)32-14-5-2-6-15-32)39-27-26-33(28-41(39)50)43-36-18-9-7-16-34(36)42(35-17-8-10-19-37(35)43)31-24-22-30(23-25-31)29-12-3-1-4-13-29/h1-28H.

What are the key properties of 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 660.80 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).