20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

C39H22N4S — CID 140939566

About 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (PubChem CID 140939566) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• PubChem CID: 140939566
• Molecular Formula: C39H22N4S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.16
• IUPAC Name: 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• SMILES: c1cc(-c2ccc3sc4c(c3c2)c2ccccc2c2nc3ccccc3n24)cc(-c2ccc3ccc4cccnc4c3n2)c1
• InChI: InChI=1S/C39H22N4S/c1-2-11-29-28(10-1)35-30-22-26(17-19-34(30)44-39(35)43-33-13-4-3-12-32(33)42-38(29)43)25-7-5-8-27(21-25)31-18-16-24-15-14-23-9-6-20-40-36(23)37(24)41-31/h1-22H
• InChIKey: UVGGKHVAODXSJW-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The IUPAC name of 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (CID 140939566) is 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

What is the SMILES notation for 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The canonical SMILES for 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is c1cc(-c2ccc3sc4c(c3c2)c2ccccc2c2nc3ccccc3n24)cc(-c2ccc3ccc4cccnc4c3n2)c1.

What is the InChIKey of 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The InChIKey is UVGGKHVAODXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-2-11-29-28(10-1)35-30-22-26(17-19-34(30)44-39(35)43-33-13-4-3-12-32(33)42-38(29)43)25-7-5-8-27(21-25)31-18-16-24-15-14-23-9-6-20-40-36(23)37(24)41-31/h1-22H.

What are the key properties of 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene has a molecular weight of 578.70 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 140939566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).