24-[4-methyl-6-(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

C39H21F3N4OS — CID 158109401

About 24-[4-methyl-6-(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-methyl-6-(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 158109401) has the molecular formula C39H21F3N4OS and a molecular weight of 650.69 g/mol. Its IUPAC name is 24-[4-methyl-6-(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-methyl-6-(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: 158109401
• Molecular Formula: C39H21F3N4OS
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.14
• IUPAC Name: 24-[4-methyl-6-(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: Cc1nc(N2c3cc4ccccc4cc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
• InChI: InChI=1S/C39H21F3N4OS/c1-20-43-37(39(40,41)42)45-38(44-20)46-31-14-21-8-2-3-9-22(21)15-33(31)47-34-17-30-29-16-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)28(27)18-35(29)48-36(30)19-32(34)46/h2-19H,1H3
• InChIKey: JORCWYAUJYLTIP-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	11.76
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-methyl-6-(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-methyl-6-(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 158109401) is 24-[4-methyl-6-(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-methyl-6-(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-methyl-6-(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 Cc1nc(N2c3cc4ccccc4cc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.

What is the InChIKey of 24-[4-methyl-6-(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 JORCWYAUJYLTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F3N4OS/c1-20-43-37(39(40,41)42)45-38(44-20)46-31-14-21-8-2-3-9-22(21)15-33(31)47-34-17-30-29-16-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)28(27)18-35(29)48-36(30)19-32(34)46/h2-19H,1H3.

What are the key properties of 24-[4-methyl-6-(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-methyl-6-(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 650.69 g/mol, XLogP of 11.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-methyl-6-(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 158109401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).