17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]

C54H33N3S — CID 146615942

About 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]

17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] (PubChem CID 146615942) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
• PubChem CID: 146615942
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H33N3S/c1-4-16-34(17-5-1)45-33-46(57-53(56-45)36-20-8-3-9-21-36)37-28-29-38-39-30-31-44-50(51(39)52(55-47(38)32-37)35-18-6-2-7-19-35)40-22-10-11-23-41(40)54(44)42-24-12-14-26-48(42)58-49-27-15-13-25-43(49)54/h1-33H
• InChIKey: BZKBSUZZVXARNA-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	13.67
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 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The IUPAC name of 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] (CID 146615942) is 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene].

What is the SMILES notation for 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The canonical SMILES for 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] is c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The InChIKey is BZKBSUZZVXARNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-4-16-34(17-5-1)45-33-46(57-53(56-45)36-20-8-3-9-21-36)37-28-29-38-39-30-31-44-50(51(39)52(55-47(38)32-37)35-18-6-2-7-19-35)40-22-10-11-23-41(40)54(44)42-24-12-14-26-48(42)58-49-27-15-13-25-43(49)54/h1-33H.

What are the key properties of 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] has a molecular weight of 755.95 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 146615942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).