3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine

C95H75N3O8 — CID 132565140

About 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine

3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine (PubChem CID 132565140) has the molecular formula C95H75N3O8 and a molecular weight of 1386.66 g/mol. Its IUPAC name is 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine.

Molecular Properties

• Compound Name: 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
• PubChem CID: 132565140
• Molecular Formula: C95H75N3O8
• Molecular Weight: 1386.66 g/mol
• Exact Mass: 1385.56
• IUPAC Name: 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
• SMILES: COCCOc1cc(OCCOC)c(-c2c3ccccc3c(-c3cncc(-c4c5ccccc5c(-c5cc(-c6c7ccccc7c(-c7cccnc7)c7ccccc67)c(OCCOC)cc5OCCOC)c5ccccc45)c3)c3ccccc23)cc1-c1c2ccccc2c(-c2cccnc2)c2ccccc12
• InChI: InChI=1S/C95H75N3O8/c1-99-43-47-103-84-54-86(105-49-45-101-3)82(52-80(84)92-72-33-13-5-25-64(72)88(60-23-21-41-96-56-60)65-26-6-14-34-73(65)92)94-76-37-17-9-29-68(76)90(69-30-10-18-38-77(69)94)62-51-63(59-98-58-62)91-70-31-11-19-39-78(70)95(79-40-20-12-32-71(79)91)83-53-81(85(104-48-44-100-2)55-87(83)106-50-46-102-4)93-74-35-15-7-27-66(74)89(61-24-22-42-97-57-61)67-28-8-16-36-75(67)93/h5-42,51-59H,43-50H2,1-4H3
• InChIKey: ZGKABPLHMMTOIB-UHFFFAOYSA-N
• XLogP: 22.53
• TPSA: 112.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.66
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine?

The IUPAC name of 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine (CID 132565140) is 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine.

What is the SMILES notation for 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine?

The canonical SMILES for 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine is COCCOc1cc(OCCOC)c(-c2c3ccccc3c(-c3cncc(-c4c5ccccc5c(-c5cc(-c6c7ccccc7c(-c7cccnc7)c7ccccc67)c(OCCOC)cc5OCCOC)c5ccccc45)c3)c3ccccc23)cc1-c1c2ccccc2c(-c2cccnc2)c2ccccc12.

What is the InChIKey of 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine?

The InChIKey is ZGKABPLHMMTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H75N3O8/c1-99-43-47-103-84-54-86(105-49-45-101-3)82(52-80(84)92-72-33-13-5-25-64(72)88(60-23-21-41-96-56-60)65-26-6-14-34-73(65)92)94-76-37-17-9-29-68(76)90(69-30-10-18-38-77(69)94)62-51-63(59-98-58-62)91-70-31-11-19-39-78(70)95(79-40-20-12-32-71(79)91)83-53-81(85(104-48-44-100-2)55-87(83)106-50-46-102-4)93-74-35-15-7-27-66(74)89(61-24-22-42-97-57-61)67-28-8-16-36-75(67)93/h5-42,51-59H,43-50H2,1-4H3.

What are the key properties of 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine?

3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine has a molecular weight of 1386.66 g/mol, XLogP of 22.53, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[10-[2,4-bis(2-methoxyethoxy)-5-(10-pyridin-3-ylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine is sourced from PubChem (CID 132565140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).