3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one

C70H44N2O2S2 — CID 130396356

About 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one

3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one (PubChem CID 130396356) has the molecular formula C70H44N2O2S2 and a molecular weight of 1009.27 g/mol. Its IUPAC name is 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one.

Molecular Properties

• Compound Name: 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
• PubChem CID: 130396356
• Molecular Formula: C70H44N2O2S2
• Molecular Weight: 1009.27 g/mol
• Exact Mass: 1008.28
• IUPAC Name: 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
• SMILES: O=c1c2ccccc2sc2cc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccc4c(=O)c5ccccc5sc4c3)ccc12
• InChI: InChI=1S/C70H44N2O2S2/c73-67-51-29-13-19-35-63(51)75-65-41-49(37-39-53(65)67)71-59-33-17-15-31-55(59)69(45-21-5-1-6-22-45,46-23-7-2-8-24-46)57-43-62-58(44-61(57)71)70(47-25-9-3-10-26-47,48-27-11-4-12-28-48)56-32-16-18-34-60(56)72(62)50-38-40-54-66(42-50)76-64-36-20-14-30-52(64)68(54)74/h1-44H
• InChIKey: DJDYTXKVDLLILM-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.27
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one?

The IUPAC name of 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one (CID 130396356) is 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one.

What is the SMILES notation for 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one?

The canonical SMILES for 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one is O=c1c2ccccc2sc2cc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccc4c(=O)c5ccccc5sc4c3)ccc12.

What is the InChIKey of 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one?

The InChIKey is DJDYTXKVDLLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N2O2S2/c73-67-51-29-13-19-35-63(51)75-65-41-49(37-39-53(65)67)71-59-33-17-15-31-55(59)69(45-21-5-1-6-22-45,46-23-7-2-8-24-46)57-43-62-58(44-61(57)71)70(47-25-9-3-10-26-47,48-27-11-4-12-28-48)56-32-16-18-34-60(56)72(62)50-38-40-54-66(42-50)76-64-36-20-14-30-52(64)68(54)74/h1-44H.

What are the key properties of 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one?

3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one has a molecular weight of 1009.27 g/mol, XLogP of 17.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one is sourced from PubChem (CID 130396356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).