11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene

C40H23N3S — CID 156514729

About 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene

11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 156514729) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
• PubChem CID: 156514729
• Molecular Formula: C40H23N3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)cnc1cc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6ccccc6n45)cc3)ccc12
• InChI: InChI=1S/C40H23N3S/c1-4-10-30-25(7-1)17-20-32-33-22-37(43-36-12-6-5-11-34(36)42-40(43)39(33)44-38(30)32)26-15-13-24(14-16-26)27-18-19-31-29-9-3-2-8-28(29)23-41-35(31)21-27/h1-23H
• InChIKey: GQAMQCUPYIVASA-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 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene (CID 156514729) is 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc2c(c1)cnc1cc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6ccccc6n45)cc3)ccc12.

What is the InChIKey of 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?

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

What are the key properties of 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene?

11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-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 11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 156514729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).