N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine

C59H37FN2OS2 — CID 90194074

About N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine

N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine (PubChem CID 90194074) has the molecular formula C59H37FN2OS2 and a molecular weight of 873.09 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine.

Molecular Properties

• Compound Name: N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine
• PubChem CID: 90194074
• Molecular Formula: C59H37FN2OS2
• Molecular Weight: 873.09 g/mol
• Exact Mass: 872.23
• IUPAC Name: N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine
• SMILES: COc1ccc2c(c1)c1ccc(-c3cc4sc(N(c5ccc(-c6cccc(F)c6)cc5)c5ccc(-c6cc7ccc8cccc9ccc(c6)c7c89)cc5)cc4s3)cc1n2-c1ccccc1
• InChI: InChI=1S/C59H37FN2OS2/c1-63-49-26-28-52-51(33-49)50-27-21-41(32-53(50)62(52)46-11-3-2-4-12-46)54-34-55-56(64-54)35-57(65-55)61(47-22-17-36(18-23-47)40-9-6-10-45(60)31-40)48-24-19-37(20-25-48)44-29-42-15-13-38-7-5-8-39-14-16-43(30-44)59(42)58(38)39/h2-35H,1H3
• InChIKey: UMZTWHBQGKAVAJ-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 17.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.09
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine?

The IUPAC name of N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine (CID 90194074) is N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine.

What is the SMILES notation for N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine?

The canonical SMILES for N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine is COc1ccc2c(c1)c1ccc(-c3cc4sc(N(c5ccc(-c6cccc(F)c6)cc5)c5ccc(-c6cc7ccc8cccc9ccc(c6)c7c89)cc5)cc4s3)cc1n2-c1ccccc1.

What is the InChIKey of N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine?

The InChIKey is UMZTWHBQGKAVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN2OS2/c1-63-49-26-28-52-51(33-49)50-27-21-41(32-53(50)62(52)46-11-3-2-4-12-46)54-34-55-56(64-54)35-57(65-55)61(47-22-17-36(18-23-47)40-9-6-10-45(60)31-40)48-24-19-37(20-25-48)44-29-42-15-13-38-7-5-8-39-14-16-43(30-44)59(42)58(38)39/h2-35H,1H3.

What are the key properties of N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine?

N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine has a molecular weight of 873.09 g/mol, XLogP of 17.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine is sourced from PubChem (CID 90194074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).