2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

C92H54N10S4 — CID 159738137

About 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (PubChem CID 159738137) has the molecular formula C92H54N10S4 and a molecular weight of 1427.78 g/mol. Its IUPAC name is 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

Molecular Properties

• Compound Name: 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• PubChem CID: 159738137
• Molecular Formula: C92H54N10S4
• Molecular Weight: 1427.78 g/mol
• Exact Mass: 1426.34
• IUPAC Name: 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• SMILES: c1ccc(-c2nc(-c3ccc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)cc3)nc(-c3ccccn3)n2)cc1.c1ccc(-c2nc(-c3ccccn3)nc(N3c4cc5ccccc5cc4C4(c5cc6ccccc6cc53)c3ccsc3-c3sccc34)n2)cc1
• InChI: InChI=1S/C49H29N5S2.C43H25N5S2/c1-2-10-30(11-3-1)46-51-47(53-48(52-46)41-16-8-9-23-50-41)31-17-19-36(20-18-31)54-42-28-34-14-6-4-12-32(34)26-39(42)49(37-21-24-55-44(37)45-38(49)22-25-56-45)40-27-33-13-5-7-15-35(33)29-43(40)54;1-2-10-26(11-3-1)40-45-41(35-16-8-9-19-44-35)47-42(46-40)48-36-24-29-14-6-4-12-27(29)22-33(36)43(31-17-20-49-38(31)39-32(43)18-21-50-39)34-23-28-13-5-7-15-30(28)25-37(34)48/h1-29H;1-25H
• InChIKey: NCCBWIQCTLQKNV-UHFFFAOYSA-N
• XLogP: 24.02
• TPSA: 109.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.78
LogP ≤ 5	24.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The IUPAC name of 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (CID 159738137) is 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

What is the SMILES notation for 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The canonical SMILES for 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is c1ccc(-c2nc(-c3ccc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)cc3)nc(-c3ccccn3)n2)cc1.c1ccc(-c2nc(-c3ccccn3)nc(N3c4cc5ccccc5cc4C4(c5cc6ccccc6cc53)c3ccsc3-c3sccc34)n2)cc1.

What is the InChIKey of 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The InChIKey is NCCBWIQCTLQKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S2.C43H25N5S2/c1-2-10-30(11-3-1)46-51-47(53-48(52-46)41-16-8-9-23-50-41)31-17-19-36(20-18-31)54-42-28-34-14-6-4-12-32(34)26-39(42)49(37-21-24-55-44(37)45-38(49)22-25-56-45)40-27-33-13-5-7-15-35(33)29-43(40)54;1-2-10-26(11-3-1)40-45-41(35-16-8-9-19-44-35)47-42(46-40)48-36-24-29-14-6-4-12-27(29)22-33(36)43(31-17-20-49-38(31)39-32(43)18-21-50-39)34-23-28-13-5-7-15-30(28)25-37(34)48/h1-29H;1-25H.

What are the key properties of 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] has a molecular weight of 1427.78 g/mol, XLogP of 24.02, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene];2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is sourced from PubChem (CID 159738137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).