15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C29H22F7N — CID 164939746

IUPAC15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2C(C)(C)c2c-3ccc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIInChI=1S/C29H22F7N/c1-15-11-16(2)13-18(12-15)25-24-22(9-10-37-25)21-7-5-17-14-19(6-8-20(17)23(21)26(24,3)4)27(30,28(31,32)33)29(34,35)36/h5-14H,1-4H3
InChIKeyOEQWQLWGHSYOKQ-UHFFFAOYSA-N
MW517.49 g/mol
LogP9.11
Rot. Bonds2

About 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 164939746) has the molecular formula C29H22F7N and a molecular weight of 517.49 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID164939746
Molecular FormulaC29H22F7N
Molecular Weight517.49 g/mol
Exact Mass517.16
IUPAC Name15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2C(C)(C)c2c-3ccc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIInChI=1S/C29H22F7N/c1-15-11-16(2)13-18(12-15)25-24-22(9-10-37-25)21-7-5-17-14-19(6-8-20(17)23(21)26(24,3)4)27(30,28(31,32)33)29(34,35)36/h5-14H,1-4H3
InChIKeyOEQWQLWGHSYOKQ-UHFFFAOYSA-N
XLogP9.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 164939746) is 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1cc(C)cc(-c2nccc3c2C(C)(C)c2c-3ccc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is OEQWQLWGHSYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7N/c1-15-11-16(2)13-18(12-15)25-24-22(9-10-37-25)21-7-5-17-14-19(6-8-20(17)23(21)26(24,3)4)27(30,28(31,32)33)29(34,35)36/h5-14H,1-4H3.
What are the key properties of 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 517.49 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 164939746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).