14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C43H25N3S — CID 138513473

About 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 138513473) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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: 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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: 138513473
• Molecular Formula: C43H25N3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.18
• IUPAC Name: 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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(-c2ccc3ccc4ccc(-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C43H25N3S/c1-3-11-26(12-4-1)34-23-21-28-19-20-29-22-24-36(46-42(29)41(28)44-34)32-25-33-38(39-31-16-8-10-18-37(31)47-43(32)39)30-15-7-9-17-35(30)45-40(33)27-13-5-2-6-14-27/h1-25H
• InChIKey: FSKDULHJQZSFJN-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	11.85
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 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513473) is 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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(-c2ccc3ccc4ccc(-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)nc4c3n2)cc1.

What is the InChIKey of 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 FSKDULHJQZSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-3-11-26(12-4-1)34-23-21-28-19-20-29-22-24-36(46-42(29)41(28)44-34)32-25-33-38(39-31-16-8-10-18-37(31)47-43(32)39)30-15-7-9-17-35(30)45-40(33)27-13-5-2-6-14-27/h1-25H.

What are the key properties of 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 615.76 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-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 138513473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).