3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene

C46H28N4S — CID 164983529

About 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene

3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene (PubChem CID 164983529) has the molecular formula C46H28N4S and a molecular weight of 693.98 g/mol. Its IUPAC name is 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene.

Molecular Properties

• Compound Name: 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
• PubChem CID: 164983529
• Molecular Formula: C46H28N4S
• Molecular Weight: 693.98 g/mol
• Exact Mass: 693.36
• IUPAC Name: 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5sc6c(c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n8c9c([2H])c([2H])c([2H])c([2H])c9c6c78)c45)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C46H28N4S/c1-27-12-9-16-30(24-27)45-47-44(28-13-3-2-4-14-28)48-46(49-45)31-17-10-15-29(25-31)32-20-11-23-39-40(32)36-26-35-33-18-5-7-21-37(33)50-38-22-8-6-19-34(38)41(42(35)50)43(36)51-39/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: RJUPFVGIKWBVJO-WKQHDLTDSA-N
• XLogP: 12.37
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.98
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The IUPAC name of 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene (CID 164983529) is 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene.

What is the SMILES notation for 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The canonical SMILES for 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5sc6c(c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n8c9c([2H])c([2H])c([2H])c([2H])c9c6c78)c45)c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

The InChIKey is RJUPFVGIKWBVJO-WKQHDLTDSA-N. The full InChI is InChI=1S/C46H28N4S/c1-27-12-9-16-30(24-27)45-47-44(28-13-3-2-4-14-28)48-46(49-45)31-17-10-15-29(25-31)32-20-11-23-39-40(32)36-26-35-33-18-5-7-21-37(33)50-38-22-8-6-19-34(38)41(42(35)50)43(36)51-39/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene?

3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene has a molecular weight of 693.98 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene is sourced from PubChem (CID 164983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).