3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C46H25N3S2 — CID 140861202

About 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 140861202) has the molecular formula C46H25N3S2 and a molecular weight of 688.89 g/mol. Its IUPAC name is 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 140861202
• Molecular Formula: C46H25N3S2
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.18
• IUPAC Name: 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3sc4c5ccccc5ccc4c3nc2-n2c3ccccc3c3c4ccccc4c4c5ccc6ccccc6c5sc4c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H25N3S2/c1-2-14-28(15-3-1)39-45(47-40-35-25-23-27-13-5-7-17-30(27)43(35)51-46(40)48-39)49-36-21-11-10-20-33(36)37-31-18-8-9-19-32(31)38-34-24-22-26-12-4-6-16-29(26)42(34)50-44(38)41(37)49/h1-25H/i1D,2D,3D,14D,15D
• InChIKey: GZJSQRAVMZTFMY-IRYSBDQPSA-N
• XLogP: 13.44
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 140861202) is 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is [2H]c1c([2H])c([2H])c(-c2nc3sc4c5ccccc5ccc4c3nc2-n2c3ccccc3c3c4ccccc4c4c5ccc6ccccc6c5sc4c32)c([2H])c1[2H].

What is the InChIKey of 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is GZJSQRAVMZTFMY-IRYSBDQPSA-N. The full InChI is InChI=1S/C46H25N3S2/c1-2-14-28(15-3-1)39-45(47-40-35-25-23-27-13-5-7-17-30(27)43(35)51-46(40)48-39)49-36-21-11-10-20-33(36)37-31-18-8-9-19-32(31)38-34-24-22-26-12-4-6-16-29(26)42(34)50-44(38)41(37)49/h1-25H/i1D,2D,3D,14D,15D.

What are the key properties of 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 688.89 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 140861202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).