3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene

C50H28S4 — CID 156519802

About 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene

3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene (PubChem CID 156519802) has the molecular formula C50H28S4 and a molecular weight of 757.04 g/mol. Its IUPAC name is 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene.

Molecular Properties

• Compound Name: 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene
• PubChem CID: 156519802
• Molecular Formula: C50H28S4
• Molecular Weight: 757.04 g/mol
• Exact Mass: 756.11
• IUPAC Name: 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene
• SMILES: c1ccc2c(-c3ccc4c(ccc5cc(-c6cc7sc(-c8ccc9c(ccc%10cc(-c%11csc%12ccccc%11%12)ccc%109)c8)cc7s6)ccc54)c3)csc2c1
• InChI: InChI=1S/C50H28S4/c1-3-7-45-41(5-1)43(27-51-45)33-13-17-37-29(21-33)9-11-31-23-35(15-19-39(31)37)47-25-49-50(53-47)26-48(54-49)36-16-20-40-32(24-36)12-10-30-22-34(14-18-38(30)40)44-28-52-46-8-4-2-6-42(44)46/h1-28H
• InChIKey: FMRRWRBMKQNZIU-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.04
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene?

The IUPAC name of 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene (CID 156519802) is 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene.

What is the SMILES notation for 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene?

The canonical SMILES for 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene is c1ccc2c(-c3ccc4c(ccc5cc(-c6cc7sc(-c8ccc9c(ccc%10cc(-c%11csc%12ccccc%11%12)ccc%109)c8)cc7s6)ccc54)c3)csc2c1.

What is the InChIKey of 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene?

The InChIKey is FMRRWRBMKQNZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28S4/c1-3-7-45-41(5-1)43(27-51-45)33-13-17-37-29(21-33)9-11-31-23-35(15-19-39(31)37)47-25-49-50(53-47)26-48(54-49)36-16-20-40-32(24-36)12-10-30-22-34(14-18-38(30)40)44-28-52-46-8-4-2-6-42(44)46/h1-28H.

What are the key properties of 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene?

3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene has a molecular weight of 757.04 g/mol, XLogP of 16.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene is sourced from PubChem (CID 156519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).