4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile

C34H20F6N2O2 — CID 58465422

IUPAC4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc(C(F)(F)F)cc2)c2c(c3c(c4ccccc24)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(C)O3)O1
InChIInChI=1S/C34H20F6N2O2/c1-17-25(15-41)27(19-7-11-21(12-8-19)33(35,36)37)29-23-5-3-4-6-24(23)30-28(20-9-13-22(14-10-20)34(38,39)40)26(16-42)18(2)44-32(30)31(29)43-17/h3-14,27-28H,1-2H3
InChIKeyVDQLDRBFYKJICS-UHFFFAOYSA-N
MW602.53 g/mol
LogP9.52
Rot. Bonds2

About 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile

4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile (PubChem CID 58465422) has the molecular formula C34H20F6N2O2 and a molecular weight of 602.53 g/mol. Its IUPAC name is 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile.

Molecular Properties

Compound Name4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile
PubChem CID58465422
Molecular FormulaC34H20F6N2O2
Molecular Weight602.53 g/mol
Exact Mass602.14
IUPAC Name4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc(C(F)(F)F)cc2)c2c(c3c(c4ccccc24)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(C)O3)O1
InChIInChI=1S/C34H20F6N2O2/c1-17-25(15-41)27(19-7-11-21(12-8-19)33(35,36)37)29-23-5-3-4-6-24(23)30-28(20-9-13-22(14-10-20)34(38,39)40)26(16-42)18(2)44-32(30)31(29)43-17/h3-14,27-28H,1-2H3
InChIKeyVDQLDRBFYKJICS-UHFFFAOYSA-N
XLogP9.52
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile with MolForge

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Related Compounds

2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
6-amino-3-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4620955
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607788
2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 171662596
(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006217
5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile
CID 132599746
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788

Frequently Asked Questions

What is the IUPAC name of 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile?
The IUPAC name of 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile (CID 58465422) is 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile.
What is the SMILES notation for 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile?
The canonical SMILES for 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile is CC1=C(C#N)C(c2ccc(C(F)(F)F)cc2)c2c(c3c(c4ccccc24)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(C)O3)O1.
What is the InChIKey of 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile?
The InChIKey is VDQLDRBFYKJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6N2O2/c1-17-25(15-41)27(19-7-11-21(12-8-19)33(35,36)37)29-23-5-3-4-6-24(23)30-28(20-9-13-22(14-10-20)34(38,39)40)26(16-42)18(2)44-32(30)31(29)43-17/h3-14,27-28H,1-2H3.
What are the key properties of 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile?
4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile has a molecular weight of 602.53 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile is sourced from PubChem (CID 58465422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).