5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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

C49H30N2O2S — CID 122486386

About 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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

5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 122486386) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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: 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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: 122486386
• Molecular Formula: C49H30N2O2S
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.20
• IUPAC Name: 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C49H30N2O2S/c52-54(53)44-21-11-20-42-48(44)51(49(50-42)33-15-5-2-6-16-33)43-27-25-36(30-45(43)54)35-24-26-40-41(29-35)47(37-23-22-31-12-7-8-17-34(31)28-37)39-19-10-9-18-38(39)46(40)32-13-3-1-4-14-32/h1-30H
• InChIKey: ZGEIVWPRKJASLE-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	12.30
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 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 122486386) is 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 ZGEIVWPRKJASLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c52-54(53)44-21-11-20-42-48(44)51(49(50-42)33-15-5-2-6-16-33)43-27-25-36(30-45(43)54)35-24-26-40-41(29-35)47(37-23-22-31-12-7-8-17-34(31)28-37)39-19-10-9-18-38(39)46(40)32-13-3-1-4-14-32/h1-30H.

What are the key properties of 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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?

5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 710.86 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-15-phenyl-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 122486386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).