25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile

C34H10F4N12O2 — CID 58084906

IUPAC25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4nc5c(F)c(F)c(F)c(F)c5nc4c3nc2nc1Oc1ccccc1
InChIInChI=1S/C34H10F4N12O2/c35-17-18(36)20(38)22-21(19(17)37)43-23-24(44-22)26-27(46-30-31(47-26)49-33(16(12-40)42-30)51-13-7-3-1-4-8-13)28-25(23)45-29-32(48-28)50-34(15(11-39)41-29)52-14-9-5-2-6-10-14/h1-10H
InChIKeyAYHADKUHXHZELG-UHFFFAOYSA-N
MW694.53 g/mol
LogP6.44
Rot. Bonds4

About 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile

25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile (PubChem CID 58084906) has the molecular formula C34H10F4N12O2 and a molecular weight of 694.53 g/mol. Its IUPAC name is 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile.

Molecular Properties

Compound Name25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile
PubChem CID58084906
Molecular FormulaC34H10F4N12O2
Molecular Weight694.53 g/mol
Exact Mass694.10
IUPAC Name25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4nc5c(F)c(F)c(F)c(F)c5nc4c3nc2nc1Oc1ccccc1
InChIInChI=1S/C34H10F4N12O2/c35-17-18(36)20(38)22-21(19(17)37)43-23-24(44-22)26-27(46-30-31(47-26)49-33(16(12-40)42-30)51-13-7-3-1-4-8-13)28-25(23)45-29-32(48-28)50-34(15(11-39)41-29)52-14-9-5-2-6-10-14/h1-10H
InChIKeyAYHADKUHXHZELG-UHFFFAOYSA-N
XLogP6.44
TPSA194.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile?
The IUPAC name of 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile (CID 58084906) is 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile.
What is the SMILES notation for 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile?
The canonical SMILES for 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile is N#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4nc5c(F)c(F)c(F)c(F)c5nc4c3nc2nc1Oc1ccccc1.
What is the InChIKey of 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile?
The InChIKey is AYHADKUHXHZELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F4N12O2/c35-17-18(36)20(38)22-21(19(17)37)43-23-24(44-22)26-27(46-30-31(47-26)49-33(16(12-40)42-30)51-13-7-3-1-4-8-13)28-25(23)45-29-32(48-28)50-34(15(11-39)41-29)52-14-9-5-2-6-10-14/h1-10H.
What are the key properties of 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile?
25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile has a molecular weight of 694.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrafluoro-7,17-diphenoxy-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(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,16-dicarbonitrile is sourced from PubChem (CID 58084906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).