2-[4-phenyl-6-(4-phenylphenyl)-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]

C50H30N4S2 — CID 138497112

About 2-[4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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 138497112) has the molecular formula C50H30N4S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-[4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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: 138497112
• Molecular Formula: C50H30N4S2
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.19
• IUPAC Name: 2-[4-phenyl-6-(4-phenylphenyl)-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(-c2ccc(-c3nc(-c4ccccc4)nc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)n3)cc2)cc1
• InChI: InChI=1S/C50H30N4S2/c1-3-11-31(12-4-1)32-19-21-34(22-20-32)48-51-47(33-13-5-2-6-14-33)52-49(53-48)54-43-29-37-17-9-7-15-35(37)27-41(43)50(39-23-25-55-45(39)46-40(50)24-26-56-46)42-28-36-16-8-10-18-38(36)30-44(42)54/h1-30H
• InChIKey: LIOCWSRIENDGQC-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 41.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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 138497112) is 2-[4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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(-c2ccc(-c3nc(-c4ccccc4)nc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)n3)cc2)cc1.

What is the InChIKey of 2-[4-phenyl-6-(4-phenylphenyl)-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 LIOCWSRIENDGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S2/c1-3-11-31(12-4-1)32-19-21-34(22-20-32)48-51-47(33-13-5-2-6-14-33)52-49(53-48)54-43-29-37-17-9-7-15-35(37)27-41(43)50(39-23-25-55-45(39)46-40(50)24-26-56-46)42-28-36-16-8-10-18-38(36)30-44(42)54/h1-30H.

What are the key properties of 2-[4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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 750.95 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-phenyl-6-(4-phenylphenyl)-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 138497112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).