15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

C37H18F6N4 — CID 59221919

IUPAC15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
SMILESFC(F)(F)C(c1ccc2c(c1)c1cccc3c4ccccc4n2c31)(c1ccc2c(c1)c1cncc3c4cnccc4n2c31)C(F)(F)F
InChIInChI=1S/C37H18F6N4/c38-36(39,40)35(37(41,42)43,19-8-10-30-24(14-19)23-6-3-5-22-21-4-1-2-7-29(21)46(30)33(22)23)20-9-11-31-25(15-20)27-17-45-18-28-26-16-44-13-12-32(26)47(31)34(27)28/h1-18H
InChIKeyMHDDXBGEEVHJAC-UHFFFAOYSA-N
MW632.57 g/mol
LogP10.19
Rot. Bonds2

About 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (PubChem CID 59221919) has the molecular formula C37H18F6N4 and a molecular weight of 632.57 g/mol. Its IUPAC name is 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.

Molecular Properties

Compound Name15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
PubChem CID59221919
Molecular FormulaC37H18F6N4
Molecular Weight632.57 g/mol
Exact Mass632.14
IUPAC Name15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
SMILESFC(F)(F)C(c1ccc2c(c1)c1cccc3c4ccccc4n2c31)(c1ccc2c(c1)c1cncc3c4cnccc4n2c31)C(F)(F)F
InChIInChI=1S/C37H18F6N4/c38-36(39,40)35(37(41,42)43,19-8-10-30-24(14-19)23-6-3-5-22-21-4-1-2-7-29(21)46(30)33(22)23)20-9-11-31-25(15-20)27-17-45-18-28-26-16-44-13-12-32(26)47(31)34(27)28/h1-18H
InChIKeyMHDDXBGEEVHJAC-UHFFFAOYSA-N
XLogP10.19
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The IUPAC name of 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (CID 59221919) is 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.
What is the SMILES notation for 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The canonical SMILES for 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is FC(F)(F)C(c1ccc2c(c1)c1cccc3c4ccccc4n2c31)(c1ccc2c(c1)c1cncc3c4cnccc4n2c31)C(F)(F)F.
What is the InChIKey of 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The InChIKey is MHDDXBGEEVHJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18F6N4/c38-36(39,40)35(37(41,42)43,19-8-10-30-24(14-19)23-6-3-5-22-21-4-1-2-7-29(21)46(30)33(22)23)20-9-11-31-25(15-20)27-17-45-18-28-26-16-44-13-12-32(26)47(31)34(27)28/h1-18H.
What are the key properties of 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene has a molecular weight of 632.57 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,5,10-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is sourced from PubChem (CID 59221919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).