11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C43H26N2OS — CID 138513117

About 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513117) has the molecular formula C43H26N2OS and a molecular weight of 618.76 g/mol. Its IUPAC name is 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513117
• Molecular Formula: C43H26N2OS
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.18
• IUPAC Name: 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2cccc(N4c5ccccc5Sc5ccccc54)c2)c2oc4ccccc4c23)cc1
• InChI: InChI=1S/C43H26N2OS/c1-2-13-27(14-3-1)42-33-26-32(43-41(31-18-5-9-22-37(31)46-43)40(33)30-17-4-6-19-34(30)44-42)28-15-12-16-29(25-28)45-35-20-7-10-23-38(35)47-39-24-11-8-21-36(39)45/h1-26H
• InChIKey: LLMAEVUTTTUJEJ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 29.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513117) is 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2cc(-c2cccc(N4c5ccccc5Sc5ccccc54)c2)c2oc4ccccc4c23)cc1.

What is the InChIKey of 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is LLMAEVUTTTUJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS/c1-2-13-27(14-3-1)42-33-26-32(43-41(31-18-5-9-22-37(31)46-43)40(33)30-17-4-6-19-34(30)44-42)28-15-12-16-29(25-28)45-35-20-7-10-23-38(35)47-39-24-11-8-21-36(39)45/h1-26H.

What are the key properties of 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 618.76 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).