(E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid

C49H38N2O3S — CID 158694625

About (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid

(E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid (PubChem CID 158694625) has the molecular formula C49H38N2O3S and a molecular weight of 734.92 g/mol. Its IUPAC name is (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid.

Molecular Properties

• Compound Name: (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid
• PubChem CID: 158694625
• Molecular Formula: C49H38N2O3S
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.26
• IUPAC Name: (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid
• SMILES: N#C/C(=C\c1ccc(-c2c3ccccc3c(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)c3ccccc23)s1)C(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C49H38N2O3S/c50-32-37(45(52)21-3-1-2-4-22-47(53)54)31-40-27-28-46(55-40)48-41-17-9-11-19-43(41)49(44-20-12-10-18-42(44)48)51(38-25-23-33-13-5-7-15-35(33)29-38)39-26-24-34-14-6-8-16-36(34)30-39/h5-20,23-31H,1-4,21-22H2,(H,53,54)/b37-31+
• InChIKey: KQFJIWDWSYMZID-USLOJTSYSA-N
• XLogP: 13.40
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid?

The IUPAC name of (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid (CID 158694625) is (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid.

What is the SMILES notation for (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid?

The canonical SMILES for (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid is N#C/C(=C\c1ccc(-c2c3ccccc3c(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)c3ccccc23)s1)C(=O)CCCCCCC(=O)O.

What is the InChIKey of (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid?

The InChIKey is KQFJIWDWSYMZID-USLOJTSYSA-N. The full InChI is InChI=1S/C49H38N2O3S/c50-32-37(45(52)21-3-1-2-4-22-47(53)54)31-40-27-28-46(55-40)48-41-17-9-11-19-43(41)49(44-20-12-10-18-42(44)48)51(38-25-23-33-13-5-7-15-35(33)29-38)39-26-24-34-14-6-8-16-36(34)30-39/h5-20,23-31H,1-4,21-22H2,(H,53,54)/b37-31+.

What are the key properties of (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid?

(E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid has a molecular weight of 734.92 g/mol, XLogP of 13.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid is sourced from PubChem (CID 158694625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).