7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene

C36H24F12N2 — CID 89038259

IUPAC7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1CC1=C2N(C)C2CC3=C(C=CC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2=N1
InChIInChI=1S/C36H24F12N2/c1-16-25(20-10-23(35(43,44)45)14-24(11-20)36(46,47)48)5-6-27-28(16)15-29-32(27)50(2)30-12-19-7-17(3-4-26(19)31(30)49-29)18-8-21(33(37,38)39)13-22(9-18)34(40,41)42/h3-6,8-11,13-14,17,30H,7,12,15H2,1-2H3
InChIKeyCMGJYMFZOHGMGB-UHFFFAOYSA-N
MW712.58 g/mol
LogP11.16
Rot. Bonds2

About 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene

7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene (PubChem CID 89038259) has the molecular formula C36H24F12N2 and a molecular weight of 712.58 g/mol. Its IUPAC name is 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene.

Molecular Properties

Compound Name7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene
PubChem CID89038259
Molecular FormulaC36H24F12N2
Molecular Weight712.58 g/mol
Exact Mass712.17
IUPAC Name7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1CC1=C2N(C)C2CC3=C(C=CC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2=N1
InChIInChI=1S/C36H24F12N2/c1-16-25(20-10-23(35(43,44)45)14-24(11-20)36(46,47)48)5-6-27-28(16)15-29-32(27)50(2)30-12-19-7-17(3-4-26(19)31(30)49-29)18-8-21(33(37,38)39)13-22(9-18)34(40,41)42/h3-6,8-11,13-14,17,30H,7,12,15H2,1-2H3
InChIKeyCMGJYMFZOHGMGB-UHFFFAOYSA-N
XLogP11.16
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.58
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene?
The IUPAC name of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene (CID 89038259) is 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene.
What is the SMILES notation for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene?
The canonical SMILES for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene is Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1CC1=C2N(C)C2CC3=C(C=CC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2=N1.
What is the InChIKey of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene?
The InChIKey is CMGJYMFZOHGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F12N2/c1-16-25(20-10-23(35(43,44)45)14-24(11-20)36(46,47)48)5-6-27-28(16)15-29-32(27)50(2)30-12-19-7-17(3-4-26(19)31(30)49-29)18-8-21(33(37,38)39)13-22(9-18)34(40,41)42/h3-6,8-11,13-14,17,30H,7,12,15H2,1-2H3.
What are the key properties of 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene?
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene has a molecular weight of 712.58 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[3,5-bis(trifluoromethyl)phenyl]-12,18-dimethyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,14(19),15,17-heptaene is sourced from PubChem (CID 89038259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).