5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole

C42H28N4S2 — CID 163892084

About 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole

5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole (PubChem CID 163892084) has the molecular formula C42H28N4S2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole
• PubChem CID: 163892084
• Molecular Formula: C42H28N4S2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.18
• IUPAC Name: 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole
• SMILES: C1=C(c2cncs2)C=C(c2c3ccccc3c(-c3cncc(-c4cncs4)c3)c3cc(-c4ccc(-c5ccccc5)cc4)ccc23)CN1
• InChI: InChI=1S/C42H28N4S2/c1-2-6-27(7-3-1)28-10-12-29(13-11-28)30-14-15-37-38(18-30)42(34-17-32(20-44-22-34)40-24-46-26-48-40)36-9-5-4-8-35(36)41(37)33-16-31(19-43-21-33)39-23-45-25-47-39/h1-20,22-26,43H,21H2
• InChIKey: QCKAFRMJSAPIMB-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	1
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 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The IUPAC name of 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole (CID 163892084) is 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole.

What is the SMILES notation for 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The canonical SMILES for 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole is C1=C(c2cncs2)C=C(c2c3ccccc3c(-c3cncc(-c4cncs4)c3)c3cc(-c4ccc(-c5ccccc5)cc4)ccc23)CN1.

What is the InChIKey of 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The InChIKey is QCKAFRMJSAPIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4S2/c1-2-6-27(7-3-1)28-10-12-29(13-11-28)30-14-15-37-38(18-30)42(34-17-32(20-44-22-34)40-24-46-26-48-40)36-9-5-4-8-35(36)41(37)33-16-31(19-43-21-33)39-23-45-25-47-39/h1-20,22-26,43H,21H2.

What are the key properties of 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole has a molecular weight of 652.85 g/mol, XLogP of 11.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(4-phenylphenyl)-10-[5-(1,3-thiazol-5-yl)-1,2-dihydropyridin-3-yl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 163892084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).