12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene

C40H23N3S — CID 156515303

About 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene

12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene (PubChem CID 156515303) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
• PubChem CID: 156515303
• Molecular Formula: C40H23N3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
• SMILES: c1ccc2cc3c(cc2c1)nc1c2sc4ccccc4c2cc(-c2ccc(-c4ccc5c(c4)ncc4ccccc45)cc2)n31
• InChI: InChI=1S/C40H23N3S/c1-2-8-27-21-37-35(20-26(27)7-1)42-40-39-33(32-11-5-6-12-38(32)44-39)22-36(43(37)40)25-15-13-24(14-16-25)28-17-18-31-30-10-4-3-9-29(30)23-41-34(31)19-28/h1-23H
• InChIKey: RZKNVOIEWSRTDI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	11.04
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 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The IUPAC name of 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene (CID 156515303) is 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene.

What is the SMILES notation for 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The canonical SMILES for 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene is c1ccc2cc3c(cc2c1)nc1c2sc4ccccc4c2cc(-c2ccc(-c4ccc5c(c4)ncc4ccccc45)cc2)n31.

What is the InChIKey of 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The InChIKey is RZKNVOIEWSRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-8-27-21-37-35(20-26(27)7-1)42-40-39-33(32-11-5-6-12-38(32)44-39)22-36(43(37)40)25-15-13-24(14-16-25)28-17-18-31-30-10-4-3-9-29(30)23-41-34(31)19-28/h1-23H.

What are the key properties of 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene?

12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene has a molecular weight of 577.71 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 156515303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).