4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile

C49H30N4O2S — CID 175631748

IUPAC4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cc5c(cc4c4ccc6c(c7ccccc7n6-c6ccccc6)c43)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H30N4O2S/c50-31-32-19-23-36(24-20-32)56(54,55)37-25-21-35(22-26-37)53-47-30-46-41(38-15-7-9-17-43(38)52(46)34-13-5-2-6-14-34)29-42(47)39-27-28-45-48(49(39)53)40-16-8-10-18-44(40)51(45)33-11-3-1-4-12-33/h1-30H
InChIKeyOSJNWWVNZCLRLT-UHFFFAOYSA-N
MW738.87 g/mol
LogP11.68
Rot. Bonds5

About 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile

4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175631748) has the molecular formula C49H30N4O2S and a molecular weight of 738.87 g/mol. Its IUPAC name is 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
PubChem CID175631748
Molecular FormulaC49H30N4O2S
Molecular Weight738.87 g/mol
Exact Mass738.21
IUPAC Name4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cc5c(cc4c4ccc6c(c7ccccc7n6-c6ccccc6)c43)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H30N4O2S/c50-31-32-19-23-36(24-20-32)56(54,55)37-25-21-35(22-26-37)53-47-30-46-41(38-15-7-9-17-43(38)52(46)34-13-5-2-6-14-34)29-42(47)39-27-28-45-48(49(39)53)40-16-8-10-18-44(40)51(45)33-11-3-1-4-12-33/h1-30H
InChIKeyOSJNWWVNZCLRLT-UHFFFAOYSA-N
XLogP11.68
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile with MolForge

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Related Compounds

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CID 171844858
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CID 134598027
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
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9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
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6-(4-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
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4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]sulfanylbenzonitrile
CID 171844554
4-[4-(12-phenyl-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
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5,12-bis[4-[3,5-bis(benzenesulfonyl)phenyl]phenyl]indolo[3,2-c]carbazole
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24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile
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4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile (CID 175631748) is 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cc5c(cc4c4ccc6c(c7ccccc7n6-c6ccccc6)c43)c3ccccc3n5-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is OSJNWWVNZCLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O2S/c50-31-32-19-23-36(24-20-32)56(54,55)37-25-21-35(22-26-37)53-47-30-46-41(38-15-7-9-17-43(38)52(46)34-13-5-2-6-14-34)29-42(47)39-27-28-45-48(49(39)53)40-16-8-10-18-44(40)51(45)33-11-3-1-4-12-33/h1-30H.
What are the key properties of 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile?
4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 738.87 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).