2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one

C51H42N2O4S3 — CID 153316606

About 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one

2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one (PubChem CID 153316606) has the molecular formula C51H42N2O4S3 and a molecular weight of 843.11 g/mol. Its IUPAC name is 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one.

Molecular Properties

• Compound Name: 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one
• PubChem CID: 153316606
• Molecular Formula: C51H42N2O4S3
• Molecular Weight: 843.11 g/mol
• Exact Mass: 842.23
• IUPAC Name: 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2sc3c(N4c5ccccc5Oc5ccccc54)csc3c2-c2ccc3c(c2)C(=O)c2ccccc2S3(=O)=O)cc1
• InChI: InChI=1S/C51H42N2O4S3/c1-50(2,3)32-20-24-34(25-21-32)52(35-26-22-33(23-27-35)51(4,5)6)49-45(31-19-28-44-37(29-31)46(54)36-13-7-12-18-43(36)60(44,55)56)48-47(59-49)40(30-58-48)53-38-14-8-10-16-41(38)57-42-17-11-9-15-39(42)53/h7-30H,1-6H3
• InChIKey: FWWMAQWUUMXZOH-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 66.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.11
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one?

The IUPAC name of 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one (CID 153316606) is 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one.

What is the SMILES notation for 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one?

The canonical SMILES for 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2sc3c(N4c5ccccc5Oc5ccccc54)csc3c2-c2ccc3c(c2)C(=O)c2ccccc2S3(=O)=O)cc1.

What is the InChIKey of 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one?

The InChIKey is FWWMAQWUUMXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2O4S3/c1-50(2,3)32-20-24-34(25-21-32)52(35-26-22-33(23-27-35)51(4,5)6)49-45(31-19-28-44-37(29-31)46(54)36-13-7-12-18-43(36)60(44,55)56)48-47(59-49)40(30-58-48)53-38-14-8-10-16-41(38)57-42-17-11-9-15-39(42)53/h7-30H,1-6H3.

What are the key properties of 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one?

2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one has a molecular weight of 843.11 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 153316606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).