13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene

C42H20F4N8O4 — CID 58084909

IUPAC13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c2c1F
InChIInChI=1S/C42H20F4N8O4/c43-27-25-26(28(44)30(46)29(27)45)32-34(50-38-36(48-32)52-40(56-22-15-7-2-8-16-22)42(54-38)58-24-19-11-4-12-20-24)33-31(25)47-35-37(49-33)53-41(57-23-17-9-3-10-18-23)39(51-35)55-21-13-5-1-6-14-21/h1-20H
InChIKeyNUQMSQQYTSMPCK-UHFFFAOYSA-N
MW776.67 g/mol
LogP10.34
Rot. Bonds8

About 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene

13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene (PubChem CID 58084909) has the molecular formula C42H20F4N8O4 and a molecular weight of 776.67 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
PubChem CID58084909
Molecular FormulaC42H20F4N8O4
Molecular Weight776.67 g/mol
Exact Mass776.15
IUPAC Name13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c2c1F
InChIInChI=1S/C42H20F4N8O4/c43-27-25-26(28(44)30(46)29(27)45)32-34(50-38-36(48-32)52-40(56-22-15-7-2-8-16-22)42(54-38)58-24-19-11-4-12-20-24)33-31(25)47-35-37(49-33)53-41(57-23-17-9-3-10-18-23)39(51-35)55-21-13-5-1-6-14-21/h1-20H
InChIKeyNUQMSQQYTSMPCK-UHFFFAOYSA-N
XLogP10.34
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.67
LogP ≤ 510.34
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-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The IUPAC name of 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene (CID 58084909) is 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene.
What is the SMILES notation for 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The canonical SMILES for 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene is Fc1c(F)c(F)c2c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c3nc4nc(Oc5ccccc5)c(Oc5ccccc5)nc4nc3c2c1F.
What is the InChIKey of 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The InChIKey is NUQMSQQYTSMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F4N8O4/c43-27-25-26(28(44)30(46)29(27)45)32-34(50-38-36(48-32)52-40(56-22-15-7-2-8-16-22)42(54-38)58-24-19-11-4-12-20-24)33-31(25)47-35-37(49-33)53-41(57-23-17-9-3-10-18-23)39(51-35)55-21-13-5-1-6-14-21/h1-20H.
What are the key properties of 13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
13,14,15,16-tetrafluoro-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene has a molecular weight of 776.67 g/mol, XLogP of 10.34, 8 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-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene is sourced from PubChem (CID 58084909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).