13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile

C32H10F4N10O2 — CID 58084830

IUPAC13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1Oc1ccccc1
InChIInChI=1S/C32H10F4N10O2/c33-19-17-18(20(34)22(36)21(19)35)24-25(43-28-29(42-24)45-31(16(12-38)40-28)47-13-7-3-1-4-8-13)26-23(17)41-27-30(44-26)46-32(15(11-37)39-27)48-14-9-5-2-6-10-14/h1-10H
InChIKeyNSSQGHQOGYXYJG-UHFFFAOYSA-N
MW642.49 g/mol
LogP6.50
Rot. Bonds4

About 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile

13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile (PubChem CID 58084830) has the molecular formula C32H10F4N10O2 and a molecular weight of 642.49 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile
PubChem CID58084830
Molecular FormulaC32H10F4N10O2
Molecular Weight642.49 g/mol
Exact Mass642.09
IUPAC Name13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1Oc1ccccc1
InChIInChI=1S/C32H10F4N10O2/c33-19-17-18(20(34)22(36)21(19)35)24-25(43-28-29(42-24)45-31(16(12-38)40-28)47-13-7-3-1-4-8-13)26-23(17)41-27-30(44-26)46-32(15(11-37)39-27)48-14-9-5-2-6-10-14/h1-10H
InChIKeyNSSQGHQOGYXYJG-UHFFFAOYSA-N
XLogP6.50
TPSA169.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.49
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile?
The IUPAC name of 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile (CID 58084830) is 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile.
What is the SMILES notation for 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile?
The canonical SMILES for 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile is N#Cc1nc2nc3c4nc5nc(Oc6ccccc6)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1Oc1ccccc1.
What is the InChIKey of 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile?
The InChIKey is NSSQGHQOGYXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F4N10O2/c33-19-17-18(20(34)22(36)21(19)35)24-25(43-28-29(42-24)45-31(16(12-38)40-28)47-13-7-3-1-4-8-13)26-23(17)41-27-30(44-26)46-32(15(11-37)39-27)48-14-9-5-2-6-10-14/h1-10H.
What are the key properties of 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile?
13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile has a molecular weight of 642.49 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrafluoro-7,23-diphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile is sourced from PubChem (CID 58084830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).