7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine

C49H34N2OS — CID 123179700

About 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine

7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine (PubChem CID 123179700) has the molecular formula C49H34N2OS and a molecular weight of 698.89 g/mol. Its IUPAC name is 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine
• PubChem CID: 123179700
• Molecular Formula: C49H34N2OS
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.24
• IUPAC Name: 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine
• SMILES: CC=Cc1c(CC)oc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nccc7c6sc6ccccc67)cc5)c5ccccc45)cc3)nccc12
• InChI: InChI=1S/C49H34N2OS/c1-3-11-34-40-26-28-50-46(48(40)52-42(34)4-2)32-22-18-30(19-23-32)44-36-13-5-7-15-38(36)45(39-16-8-6-14-37(39)44)31-20-24-33(25-21-31)47-49-41(27-29-51-47)35-12-9-10-17-43(35)53-49/h3,5-29H,4H2,1-2H3
• InChIKey: GHOHLQIKRBWMDU-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine?

The IUPAC name of 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine (CID 123179700) is 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine.

What is the SMILES notation for 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine?

The canonical SMILES for 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine is CC=Cc1c(CC)oc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nccc7c6sc6ccccc67)cc5)c5ccccc45)cc3)nccc12.

What is the InChIKey of 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine?

The InChIKey is GHOHLQIKRBWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2OS/c1-3-11-34-40-26-28-50-46(48(40)52-42(34)4-2)32-22-18-30(19-23-32)44-36-13-5-7-15-38(36)45(39-16-8-6-14-37(39)44)31-20-24-33(25-21-31)47-49-41(27-29-51-47)35-12-9-10-17-43(35)53-49/h3,5-29H,4H2,1-2H3.

What are the key properties of 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine?

7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine has a molecular weight of 698.89 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine is sourced from PubChem (CID 123179700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).