6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

C45H28N2O2S — CID 122486482

About 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486482) has the molecular formula C45H28N2O2S and a molecular weight of 660.80 g/mol. Its IUPAC name is 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486482
• Molecular Formula: C45H28N2O2S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.19
• IUPAC Name: 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: O=S1(=O)c2c(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C45H28N2O2S/c48-50(49)40-25-13-23-38-43(40)47(45(46-38)31-18-8-3-9-19-31)39-24-12-22-33(44(39)50)32-26-27-36-37(28-32)42(30-16-6-2-7-17-30)35-21-11-10-20-34(35)41(36)29-14-4-1-5-15-29/h1-28H
• InChIKey: NIKYNWCEKJWMIT-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 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486482) is 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is O=S1(=O)c2c(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

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

What are the key properties of 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(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 6-(9,10-diphenylanthracen-2-yl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).