2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

C49H29N5S2 — CID 138497109

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (PubChem CID 138497109) has the molecular formula C49H29N5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

Molecular Properties

• Compound Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• PubChem CID: 138497109
• Molecular Formula: C49H29N5S2
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.19
• IUPAC Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5cc6ccccc6cc5C5(c6cc7cccnc7cc64)c4ccsc4-c4sccc45)c3)n2)cc1
• InChI: InChI=1S/C49H29N5S2/c1-3-11-30(12-4-1)46-51-47(31-13-5-2-6-14-31)53-48(52-46)35-17-9-19-36(25-35)54-42-28-33-16-8-7-15-32(33)26-39(42)49(37-20-23-55-44(37)45-38(49)21-24-56-45)40-27-34-18-10-22-50-41(34)29-43(40)54/h1-29H
• InChIKey: SQXLMOYEIYMCIQ-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 54.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (CID 138497109) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5cc6ccccc6cc5C5(c6cc7cccnc7cc64)c4ccsc4-c4sccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

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

What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] has a molecular weight of 751.94 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[2,6-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is sourced from PubChem (CID 138497109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).