3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

C27H18F3N7 — CID 67476609

IUPAC3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESCc1cc(C2=NC3=NC(c4ccc(F)c(C)c4)=NC4=NC(c5ccc(F)c(C)c5)=NC(=N2)N34)ccc1F
InChIInChI=1S/C27H18F3N7/c1-13-10-16(4-7-19(13)28)22-31-25-33-23(17-5-8-20(29)14(2)11-17)35-27-36-24(34-26(32-22)37(25)27)18-6-9-21(30)15(3)12-18/h4-12H,1-3H3
InChIKeyNCZORBSCYVMHOE-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.08
Rot. Bonds3

About 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 67476609) has the molecular formula C27H18F3N7 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID67476609
Molecular FormulaC27H18F3N7
Molecular Weight497.48 g/mol
Exact Mass497.16
IUPAC Name3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESCc1cc(C2=NC3=NC(c4ccc(F)c(C)c4)=NC4=NC(c5ccc(F)c(C)c5)=NC(=N2)N34)ccc1F
InChIInChI=1S/C27H18F3N7/c1-13-10-16(4-7-19(13)28)22-31-25-33-23(17-5-8-20(29)14(2)11-17)35-27-36-24(34-26(32-22)37(25)27)18-6-9-21(30)15(3)12-18/h4-12H,1-3H3
InChIKeyNCZORBSCYVMHOE-UHFFFAOYSA-N
XLogP5.08
TPSA77.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (CID 67476609) is 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is Cc1cc(C2=NC3=NC(c4ccc(F)c(C)c4)=NC4=NC(c5ccc(F)c(C)c5)=NC(=N2)N34)ccc1F.
What is the InChIKey of 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is NCZORBSCYVMHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7/c1-13-10-16(4-7-19(13)28)22-31-25-33-23(17-5-8-20(29)14(2)11-17)35-27-36-24(34-26(32-22)37(25)27)18-6-9-21(30)15(3)12-18/h4-12H,1-3H3.
What are the key properties of 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 497.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris(4-fluoro-3-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 67476609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).