4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile

C25H12F5N9 — CID 170253127

IUPAC4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile
SMILESCc1nc2c3nc(C)c(C)nc3c3nc4nc(-c5c(F)c(F)c(F)c(F)c5F)c(C#N)nc4nc3c2nc1C
InChIInChI=1S/C25H12F5N9/c1-6-8(3)34-20-18(32-6)19-21(35-9(4)7(2)33-19)23-22(20)38-24-25(39-23)37-17(10(5-31)36-24)11-12(26)14(28)16(30)15(29)13(11)27/h1-4H3
InChIKeyVWFBZRLVBBZWHZ-UHFFFAOYSA-N
MW533.42 g/mol
LogP4.93
Rot. Bonds1

About 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile

4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile (PubChem CID 170253127) has the molecular formula C25H12F5N9 and a molecular weight of 533.42 g/mol. Its IUPAC name is 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile.

Molecular Properties

Compound Name4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile
PubChem CID170253127
Molecular FormulaC25H12F5N9
Molecular Weight533.42 g/mol
Exact Mass533.11
IUPAC Name4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile
SMILESCc1nc2c3nc(C)c(C)nc3c3nc4nc(-c5c(F)c(F)c(F)c(F)c5F)c(C#N)nc4nc3c2nc1C
InChIInChI=1S/C25H12F5N9/c1-6-8(3)34-20-18(32-6)19-21(35-9(4)7(2)33-19)23-22(20)38-24-25(39-23)37-17(10(5-31)36-24)11-12(26)14(28)16(30)15(29)13(11)27/h1-4H3
InChIKeyVWFBZRLVBBZWHZ-UHFFFAOYSA-N
XLogP4.93
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile?
The IUPAC name of 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile (CID 170253127) is 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile.
What is the SMILES notation for 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile?
The canonical SMILES for 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile is Cc1nc2c3nc(C)c(C)nc3c3nc4nc(-c5c(F)c(F)c(F)c(F)c5F)c(C#N)nc4nc3c2nc1C.
What is the InChIKey of 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile?
The InChIKey is VWFBZRLVBBZWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F5N9/c1-6-8(3)34-20-18(32-6)19-21(35-9(4)7(2)33-19)23-22(20)38-24-25(39-23)37-17(10(5-31)36-24)11-12(26)14(28)16(30)15(29)13(11)27/h1-4H3.
What are the key properties of 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile?
4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile has a molecular weight of 533.42 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile is sourced from PubChem (CID 170253127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).