7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile

C36H12F6N12O2 — CID 58084899

IUPAC7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile
SMILESN#Cc1nc2nc3c(nc2nc1Oc1ccccc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2nc1c1nc2nc(C#N)c(Oc4ccccc4)nc2nc31
InChIInChI=1S/C36H12F6N12O2/c37-35(38,39)15-11-18(36(40,41)42)22-19(12-15)45-23-24(48-22)26-28(52-32-29(49-26)46-20(13-43)34(54-32)56-17-9-5-2-6-10-17)27-25(23)51-31-30(50-27)47-21(14-44)33(53-31)55-16-7-3-1-4-8-16/h1-12H
InChIKeyHKEWRCKLPJOEQQ-UHFFFAOYSA-N
MW758.56 g/mol
LogP7.92
Rot. Bonds4

About 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile

7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile (PubChem CID 58084899) has the molecular formula C36H12F6N12O2 and a molecular weight of 758.56 g/mol. Its IUPAC name is 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile.

Molecular Properties

Compound Name7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile
PubChem CID58084899
Molecular FormulaC36H12F6N12O2
Molecular Weight758.56 g/mol
Exact Mass758.11
IUPAC Name7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile
SMILESN#Cc1nc2nc3c(nc2nc1Oc1ccccc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2nc1c1nc2nc(C#N)c(Oc4ccccc4)nc2nc31
InChIInChI=1S/C36H12F6N12O2/c37-35(38,39)15-11-18(36(40,41)42)22-19(12-15)45-23-24(48-22)26-28(52-32-29(49-26)46-20(13-43)34(54-32)56-17-9-5-2-6-10-17)27-25(23)51-31-30(50-27)47-21(14-44)33(53-31)55-16-7-3-1-4-8-16/h1-12H
InChIKeyHKEWRCKLPJOEQQ-UHFFFAOYSA-N
XLogP7.92
TPSA194.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.56
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile?
The IUPAC name of 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile (CID 58084899) is 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile.
What is the SMILES notation for 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile?
The canonical SMILES for 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile is N#Cc1nc2nc3c(nc2nc1Oc1ccccc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2nc1c1nc2nc(C#N)c(Oc4ccccc4)nc2nc31.
What is the InChIKey of 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile?
The InChIKey is HKEWRCKLPJOEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12F6N12O2/c37-35(38,39)15-11-18(36(40,41)42)22-19(12-15)45-23-24(48-22)26-28(52-32-29(49-26)46-20(13-43)34(54-32)56-17-9-5-2-6-10-17)27-25(23)51-31-30(50-27)47-21(14-44)33(53-31)55-16-7-3-1-4-8-16/h1-12H.
What are the key properties of 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile?
7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile has a molecular weight of 758.56 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-diphenoxy-26,28-bis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-6,16-dicarbonitrile is sourced from PubChem (CID 58084899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).