4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene

C30H15F6N3 — CID 59221938

IUPAC4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
SMILESFC(F)(F)C(c1ccc2c(c1)c1cccc3ccn2c31)(c1ccc2c(c1)c1cncc3ccn2c31)C(F)(F)F
InChIInChI=1S/C30H15F6N3/c31-29(32,33)28(30(34,35)36,18-4-6-24-21(12-18)20-3-1-2-16-8-10-38(24)26(16)20)19-5-7-25-22(13-19)23-15-37-14-17-9-11-39(25)27(17)23/h1-15H
InChIKeyLAQCRBDXTQCYBO-UHFFFAOYSA-N
MW531.46 g/mol
LogP8.49
Rot. Bonds2

About 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene

4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene (PubChem CID 59221938) has the molecular formula C30H15F6N3 and a molecular weight of 531.46 g/mol. Its IUPAC name is 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene.

Molecular Properties

Compound Name4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
PubChem CID59221938
Molecular FormulaC30H15F6N3
Molecular Weight531.46 g/mol
Exact Mass531.12
IUPAC Name4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
SMILESFC(F)(F)C(c1ccc2c(c1)c1cccc3ccn2c31)(c1ccc2c(c1)c1cncc3ccn2c31)C(F)(F)F
InChIInChI=1S/C30H15F6N3/c31-29(32,33)28(30(34,35)36,18-4-6-24-21(12-18)20-3-1-2-16-8-10-38(24)26(16)20)19-5-7-25-22(13-19)23-15-37-14-17-9-11-39(25)27(17)23/h1-15H
InChIKeyLAQCRBDXTQCYBO-UHFFFAOYSA-N
XLogP8.49
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The IUPAC name of 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene (CID 59221938) is 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene.
What is the SMILES notation for 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The canonical SMILES for 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene is FC(F)(F)C(c1ccc2c(c1)c1cccc3ccn2c31)(c1ccc2c(c1)c1cncc3ccn2c31)C(F)(F)F.
What is the InChIKey of 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The InChIKey is LAQCRBDXTQCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F6N3/c31-29(32,33)28(30(34,35)36,18-4-6-24-21(12-18)20-3-1-2-16-8-10-38(24)26(16)20)19-5-7-25-22(13-19)23-15-37-14-17-9-11-39(25)27(17)23/h1-15H.
What are the key properties of 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene has a molecular weight of 531.46 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2(7),3,5,9,11(15),12-heptaen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-8,13-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene is sourced from PubChem (CID 59221938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).