4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile

C36H20N4O2S — CID 171845142

IUPAC4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5cc6c(cc53)=c3ccccc3=N6)C=c3c=4[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C36H20N4O2S/c37-20-21-9-13-23(14-10-21)43(41,42)24-15-11-22(12-16-24)40-34-19-27-25-5-1-3-7-31(25)38-33(27)18-28(34)30-17-29-26-6-2-4-8-32(26)39-35(29)36(30)40/h1-19,39H
InChIKeyDOHKKMLZIUCDEC-UHFFFAOYSA-N
MW572.65 g/mol
LogP5.80
Rot. Bonds3

About 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile

4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile (PubChem CID 171845142) has the molecular formula C36H20N4O2S and a molecular weight of 572.65 g/mol. Its IUPAC name is 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile
PubChem CID171845142
Molecular FormulaC36H20N4O2S
Molecular Weight572.65 g/mol
Exact Mass572.13
IUPAC Name4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5cc6c(cc53)=c3ccccc3=N6)C=c3c=4[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C36H20N4O2S/c37-20-21-9-13-23(14-10-21)43(41,42)24-15-11-22(12-16-24)40-34-19-27-25-5-1-3-7-31(25)38-33(27)18-28(34)30-17-29-26-6-2-4-8-32(26)39-35(29)36(30)40/h1-19,39H
InChIKeyDOHKKMLZIUCDEC-UHFFFAOYSA-N
XLogP5.80
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile (CID 171845142) is 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(c5cc6c(cc53)=c3ccccc3=N6)C=c3c=4[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is DOHKKMLZIUCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O2S/c37-20-21-9-13-23(14-10-21)43(41,42)24-15-11-22(12-16-24)40-34-19-27-25-5-1-3-7-31(25)38-33(27)18-28(34)30-17-29-26-6-2-4-8-32(26)39-35(29)36(30)40/h1-19,39H.
What are the key properties of 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile?
4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 572.65 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,14,24-triazaheptacyclo[13.11.0.02,13.04,12.05,10.017,25.018,23]hexacosa-1,3,5,7,9,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171845142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).