24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one

C47H28F2N4O — CID 140927035

About 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one

24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one (PubChem CID 140927035) has the molecular formula C47H28F2N4O and a molecular weight of 702.76 g/mol. Its IUPAC name is 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one.

Molecular Properties

• Compound Name: 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one
• PubChem CID: 140927035
• Molecular Formula: C47H28F2N4O
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.22
• IUPAC Name: 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(=O)c4cc5ccccc5cc4n(-c4cccc(-c5nc(F)nc(F)n5)c4)c3cc21
• InChI: InChI=1S/C47H28F2N4O/c1-47(2)39-23-34-32-17-8-6-15-30(32)29-14-5-7-16-31(29)33(34)21-35(39)36-22-38-42(24-40(36)47)53(41-20-26-11-4-3-10-25(26)19-37(41)43(38)54)28-13-9-12-27(18-28)44-50-45(48)52-46(49)51-44/h3-24H,1-2H3
• InChIKey: GSQRMGJKPUGBCD-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one?

The IUPAC name of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one (CID 140927035) is 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one.

What is the SMILES notation for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one?

The canonical SMILES for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(=O)c4cc5ccccc5cc4n(-c4cccc(-c5nc(F)nc(F)n5)c4)c3cc21.

What is the InChIKey of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one?

The InChIKey is GSQRMGJKPUGBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F2N4O/c1-47(2)39-23-34-32-17-8-6-15-30(32)29-14-5-7-16-31(29)33(34)21-35(39)36-22-38-42(24-40(36)47)53(41-20-26-11-4-3-10-25(26)19-37(41)43(38)54)28-13-9-12-27(18-28)44-50-45(48)52-46(49)51-44/h3-24H,1-2H3.

What are the key properties of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one?

24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one has a molecular weight of 702.76 g/mol, XLogP of 11.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one is sourced from PubChem (CID 140927035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).