23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene

C54H30N2S — CID 169289544

About 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene

23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene (PubChem CID 169289544) has the molecular formula C54H30N2S and a molecular weight of 748.98 g/mol. Its IUPAC name is 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene
• PubChem CID: 169289544
• Molecular Formula: C54H30N2S
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.28
• IUPAC Name: 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccc3c4c5sc6ccccc6c5cc5c6cc7c(cc6n(c3c2)c54)c2cccc3c4ccccc4n7c32)c([2H])c1[2H]
• InChI: InChI=1S/C54H30N2S/c1-3-13-31(14-4-1)34-19-11-20-35(32-15-5-2-6-16-32)50(34)33-25-26-40-46(27-33)56-48-29-41-39-22-12-21-38-36-17-7-9-23-45(36)55(52(38)39)47(41)30-42(48)43-28-44-37-18-8-10-24-49(37)57-54(44)51(40)53(43)56/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
• InChIKey: DEXJIMWQDCXSKM-QKKUOBQKSA-N
• XLogP: 15.36
• TPSA: 8.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene?

The IUPAC name of 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene (CID 169289544) is 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene.

What is the SMILES notation for 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene?

The canonical SMILES for 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2ccc3c4c5sc6ccccc6c5cc5c6cc7c(cc6n(c3c2)c54)c2cccc3c4ccccc4n7c32)c([2H])c1[2H].

What is the InChIKey of 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene?

The InChIKey is DEXJIMWQDCXSKM-QKKUOBQKSA-N. The full InChI is InChI=1S/C54H30N2S/c1-3-13-31(14-4-1)34-19-11-20-35(32-15-5-2-6-16-32)50(34)33-25-26-40-46(27-33)56-48-29-41-39-22-12-21-38-36-17-7-9-23-45(36)55(52(38)39)47(41)30-42(48)43-28-44-37-18-8-10-24-49(37)57-54(44)51(40)53(43)56/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.

What are the key properties of 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene?

23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene has a molecular weight of 748.98 g/mol, XLogP of 15.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene is sourced from PubChem (CID 169289544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).