24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene

C53H35FN4OS — CID 140936030

About 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene

24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene (PubChem CID 140936030) has the molecular formula C53H35FN4OS and a molecular weight of 794.96 g/mol. Its IUPAC name is 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
• PubChem CID: 140936030
• Molecular Formula: C53H35FN4OS
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.25
• IUPAC Name: 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
• SMILES: COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c(cc13)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C53H35FN4OS/c1-53(2)44-23-32-13-7-8-14-33(32)24-46(44)58(52-56-50(30-11-5-4-6-12-30)55-51(57-52)31-17-19-34(54)20-18-31)47-29-49-43(27-45(47)53)42-26-40-37-16-10-9-15-36(37)39-25-35(59-3)21-22-38(39)41(40)28-48(42)60-49/h4-29H,1-3H3
• InChIKey: UGNBKNFMNWUDPH-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	14.44
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-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The IUPAC name of 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene (CID 140936030) is 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene.

What is the SMILES notation for 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The canonical SMILES for 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c(cc13)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)n1.

What is the InChIKey of 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The InChIKey is UGNBKNFMNWUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35FN4OS/c1-53(2)44-23-32-13-7-8-14-33(32)24-46(44)58(52-56-50(30-11-5-4-6-12-30)55-51(57-52)31-17-19-34(54)20-18-31)47-29-49-43(27-45(47)53)42-26-40-37-16-10-9-15-36(37)39-25-35(59-3)21-22-38(39)41(40)28-48(42)60-49/h4-29H,1-3H3.

What are the key properties of 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene has a molecular weight of 794.96 g/mol, XLogP of 14.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-13-methoxy-35,35-dimethyl-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(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene is sourced from PubChem (CID 140936030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).