24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

C39H18F6N4OS — CID 163495892

About 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (PubChem CID 163495892) has the molecular formula C39H18F6N4OS and a molecular weight of 704.66 g/mol. Its IUPAC name is 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
• PubChem CID: 163495892
• Molecular Formula: C39H18F6N4OS
• Molecular Weight: 704.66 g/mol
• Exact Mass: 704.11
• IUPAC Name: 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
• SMILES: FC(F)(F)c1nc(N2c3cc4ccccc4cc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
• InChI: InChI=1S/C39H18F6N4OS/c40-38(41,42)35-46-36(39(43,44)45)48-37(47-35)49-29-13-19-7-1-2-8-20(19)14-31(29)50-32-16-28-27-15-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26(25)17-33(27)51-34(28)18-30(32)49/h1-18H
• InChIKey: CQQXZXYOGOMUQC-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?

The IUPAC name of 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (CID 163495892) is 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.

What is the SMILES notation for 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?

The canonical SMILES for 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is FC(F)(F)c1nc(N2c3cc4ccccc4cc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.

What is the InChIKey of 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?

The InChIKey is CQQXZXYOGOMUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F6N4OS/c40-38(41,42)35-46-36(39(43,44)45)48-37(47-35)49-29-13-19-7-1-2-8-20(19)14-31(29)50-32-16-28-27-15-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26(25)17-33(27)51-34(28)18-30(32)49/h1-18H.

What are the key properties of 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?

24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene has a molecular weight of 704.66 g/mol, XLogP of 12.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is sourced from PubChem (CID 163495892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).