21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

C56H33N3S — CID 163680319

About 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (PubChem CID 163680319) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• PubChem CID: 163680319
• Molecular Formula: C56H33N3S
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.24
• IUPAC Name: 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)-c6ccccc6C86c7ccccc7Sc7ccccc76)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C56H33N3S/c1-2-12-34(13-3-1)48-30-28-37-26-27-38-29-31-49(58-55(38)54(37)57-48)35-22-24-36(25-23-35)53-43-32-42-39-14-4-6-16-44(39)56(47(42)33-41(43)40-15-5-9-19-50(40)59-53)45-17-7-10-20-51(45)60-52-21-11-8-18-46(52)56/h1-33H
• InChIKey: JKGZUHIPWWODPL-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	14.31
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 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (CID 163680319) is 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)-c6ccccc6C86c7ccccc7Sc7ccccc76)cc5)nc4c3n2)cc1.

What is the InChIKey of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The InChIKey is JKGZUHIPWWODPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S/c1-2-12-34(13-3-1)48-30-28-37-26-27-38-29-31-49(58-55(38)54(37)57-48)35-22-24-36(25-23-35)53-43-32-42-39-14-4-6-16-44(39)56(47(42)33-41(43)40-15-5-9-19-50(40)59-53)45-17-7-10-20-51(45)60-52-21-11-8-18-46(52)56/h1-33H.

What are the key properties of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] has a molecular weight of 779.97 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 163680319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).