2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

C29H8F4N4O — CID 142501646

IUPAC2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2cc3cc(F)c(F)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(F)c(F)cc3cc2-1
InChIInChI=1S/C29H8F4N4O/c30-20-5-11-1-16-17(2-12(11)6-21(20)31)25-26-27(36-37-28(25)24(16)15(9-34)10-35)18-3-13-7-22(32)23(33)8-14(13)4-19(18)29(26)38/h1-8H
InChIKeyQCVKFGVZGJCUOJ-UHFFFAOYSA-N
MW504.40 g/mol
LogP6.38
Rot. Bonds

About 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (PubChem CID 142501646) has the molecular formula C29H8F4N4O and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
PubChem CID142501646
Molecular FormulaC29H8F4N4O
Molecular Weight504.40 g/mol
Exact Mass504.06
IUPAC Name2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2cc3cc(F)c(F)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(F)c(F)cc3cc2-1
InChIInChI=1S/C29H8F4N4O/c30-20-5-11-1-16-17(2-12(11)6-21(20)31)25-26-27(36-37-28(25)24(16)15(9-34)10-35)18-3-13-7-22(32)23(33)8-14(13)4-19(18)29(26)38/h1-8H
InChIKeyQCVKFGVZGJCUOJ-UHFFFAOYSA-N
XLogP6.38
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The IUPAC name of 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (CID 142501646) is 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.
What is the SMILES notation for 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The canonical SMILES for 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is N#CC(C#N)=C1c2cc3cc(F)c(F)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(F)c(F)cc3cc2-1.
What is the InChIKey of 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The InChIKey is QCVKFGVZGJCUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H8F4N4O/c30-20-5-11-1-16-17(2-12(11)6-21(20)31)25-26-27(36-37-28(25)24(16)15(9-34)10-35)18-3-13-7-22(32)23(33)8-14(13)4-19(18)29(26)38/h1-8H.
What are the key properties of 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile has a molecular weight of 504.40 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8,22,23-tetrafluoro-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is sourced from PubChem (CID 142501646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).