5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene

C36H19F3N2O — CID 118634490

IUPAC5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
SMILESFc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccccc1
InChIInChI=1S/C36H19F3N2O/c37-20-14-16-28-25(18-20)30-31-24-12-7-13-27(39)35(24)42-36(31)34-32(33(30)40(28)22-8-3-1-4-9-22)26-19-21(38)15-17-29(26)41(34)23-10-5-2-6-11-23/h1-19H
InChIKeyCECNDFHIYCVUJE-UHFFFAOYSA-N
MW552.56 g/mol
LogP10.20
Rot. Bonds2

About 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene

5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene (PubChem CID 118634490) has the molecular formula C36H19F3N2O and a molecular weight of 552.56 g/mol. Its IUPAC name is 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
PubChem CID118634490
Molecular FormulaC36H19F3N2O
Molecular Weight552.56 g/mol
Exact Mass552.14
IUPAC Name5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
SMILESFc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccccc1
InChIInChI=1S/C36H19F3N2O/c37-20-14-16-28-25(18-20)30-31-24-12-7-13-27(39)35(24)42-36(31)34-32(33(30)40(28)22-8-3-1-4-9-22)26-19-21(38)15-17-29(26)41(34)23-10-5-2-6-11-23/h1-19H
InChIKeyCECNDFHIYCVUJE-UHFFFAOYSA-N
XLogP10.20
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The IUPAC name of 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene (CID 118634490) is 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene.
What is the SMILES notation for 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The canonical SMILES for 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene is Fc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccccc1.
What is the InChIKey of 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
The InChIKey is CECNDFHIYCVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F3N2O/c37-20-14-16-28-25(18-20)30-31-24-12-7-13-27(39)35(24)42-36(31)34-32(33(30)40(28)22-8-3-1-4-9-22)26-19-21(38)15-17-29(26)41(34)23-10-5-2-6-11-23/h1-19H.
What are the key properties of 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene?
5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene has a molecular weight of 552.56 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23-trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene is sourced from PubChem (CID 118634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).