6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine

C36H28FN5 — CID 139367383

IUPAC6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
SMILESCN(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)cc(F)n1
InChIInChI=1S/C36H28FN5/c1-41(2)34-23-25(22-33(37)40-34)31-19-18-29-30-24-38-21-20-32(30)42(35(29)39-31)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3
InChIKeyLFAPWKYZBDUUPH-UHFFFAOYSA-N
MW549.65 g/mol
LogP7.69
Rot. Bonds6

About 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine

6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine (PubChem CID 139367383) has the molecular formula C36H28FN5 and a molecular weight of 549.65 g/mol. Its IUPAC name is 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
PubChem CID139367383
Molecular FormulaC36H28FN5
Molecular Weight549.65 g/mol
Exact Mass549.23
IUPAC Name6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
SMILESCN(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)cc(F)n1
InChIInChI=1S/C36H28FN5/c1-41(2)34-23-25(22-33(37)40-34)31-19-18-29-30-24-38-21-20-32(30)42(35(29)39-31)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3
InChIKeyLFAPWKYZBDUUPH-UHFFFAOYSA-N
XLogP7.69
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?
The IUPAC name of 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine (CID 139367383) is 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?
The canonical SMILES for 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine is CN(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)cc(F)n1.
What is the InChIKey of 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?
The InChIKey is LFAPWKYZBDUUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN5/c1-41(2)34-23-25(22-33(37)40-34)31-19-18-29-30-24-38-21-20-32(30)42(35(29)39-31)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24H,1-2H3.
What are the key properties of 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?
6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine has a molecular weight of 549.65 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine is sourced from PubChem (CID 139367383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).