14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]

C56H33N3S — CID 164737290

About 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]

14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene] (PubChem CID 164737290) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]
• PubChem CID: 164737290
• Molecular Formula: C56H33N3S
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.24
• IUPAC Name: 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)-c5c(ccc7c(-c8ccccc8)nc8ccccc8c57)C65c6ccccc6Sc6ccccc65)nc4c3n2)cc1
• InChI: InChI=1S/C56H33N3S/c1-3-13-34(14-4-1)46-31-26-36-23-24-37-27-32-47(58-55(37)54(36)57-46)38-25-29-42-41(33-38)52-45(56(42)43-18-8-11-21-49(43)60-50-22-12-9-19-44(50)56)30-28-40-51(52)39-17-7-10-20-48(39)59-53(40)35-15-5-2-6-16-35/h1-33H
• InChIKey: OBXOTRYVMHLQJJ-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 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The IUPAC name of 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene] (CID 164737290) is 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene].

What is the SMILES notation for 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The canonical SMILES for 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene] is c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)-c5c(ccc7c(-c8ccccc8)nc8ccccc8c57)C65c6ccccc6Sc6ccccc65)nc4c3n2)cc1.

What is the InChIKey of 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]?

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

What are the key properties of 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene]?

14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-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 14-phenyl-5-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 164737290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).