2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine

C43H32N4S — CID 134389159

About 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine

2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine (PubChem CID 134389159) has the molecular formula C43H32N4S and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine.

Molecular Properties

• Compound Name: 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine
• PubChem CID: 134389159
• Molecular Formula: C43H32N4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine
• SMILES: C=C1NC2C=CC(c3c4ccccc4c(-c4cc(C5=CC=CNC5)cc(-c5cccnc5)c4)c4ccccc34)=CN2Sc2ccccc21
• InChI: InChI=1S/C43H32N4S/c1-28-35-12-6-7-17-40(35)48-47-27-31(18-19-41(47)46-28)42-36-13-2-4-15-38(36)43(39-16-5-3-14-37(39)42)34-23-32(29-10-8-20-44-25-29)22-33(24-34)30-11-9-21-45-26-30/h2-25,27,41,45-46H,1,26H2
• InChIKey: NYDIPCSOFCANHD-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine?

The IUPAC name of 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine (CID 134389159) is 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine.

What is the SMILES notation for 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine?

The canonical SMILES for 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine is C=C1NC2C=CC(c3c4ccccc4c(-c4cc(C5=CC=CNC5)cc(-c5cccnc5)c4)c4ccccc34)=CN2Sc2ccccc21.

What is the InChIKey of 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine?

The InChIKey is NYDIPCSOFCANHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4S/c1-28-35-12-6-7-17-40(35)48-47-27-31(18-19-41(47)46-28)42-36-13-2-4-15-38(36)43(39-16-5-3-14-37(39)42)34-23-32(29-10-8-20-44-25-29)22-33(24-34)30-11-9-21-45-26-30/h2-25,27,41,45-46H,1,26H2.

What are the key properties of 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine?

2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine has a molecular weight of 636.82 g/mol, XLogP of 10.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine is sourced from PubChem (CID 134389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).