4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile

C47H30N6O2S — CID 171844906

IUPAC4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3c3c5c(n(-c6ccccn6)c3c3c6ccccc6n(-c6ccccn6)c34)CCC=C5)cc2)cc1
InChIInChI=1S/C47H30N6O2S/c48-29-30-19-23-32(24-20-30)56(54,55)33-25-21-31(22-26-33)51-37-14-4-1-11-34(37)42-45(51)43-35-12-2-5-15-38(35)52(40-17-7-9-27-49-40)47(43)44-36-13-3-6-16-39(36)53(46(42)44)41-18-8-10-28-50-41/h1-4,6-14,16-28H,5,15H2
InChIKeyVQWJMLIHFJSGLQ-UHFFFAOYSA-N
MW742.86 g/mol
LogP10.28
Rot. Bonds5

About 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile

4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile (PubChem CID 171844906) has the molecular formula C47H30N6O2S and a molecular weight of 742.86 g/mol. Its IUPAC name is 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile
PubChem CID171844906
Molecular FormulaC47H30N6O2S
Molecular Weight742.86 g/mol
Exact Mass742.22
IUPAC Name4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3c3c5c(n(-c6ccccn6)c3c3c6ccccc6n(-c6ccccn6)c34)CCC=C5)cc2)cc1
InChIInChI=1S/C47H30N6O2S/c48-29-30-19-23-32(24-20-30)56(54,55)33-25-21-31(22-26-33)51-37-14-4-1-11-34(37)42-45(51)43-35-12-2-5-15-38(35)52(40-17-7-9-27-49-40)47(43)44-36-13-3-6-16-39(36)53(46(42)44)41-18-8-10-28-50-41/h1-4,6-14,16-28H,5,15H2
InChIKeyVQWJMLIHFJSGLQ-UHFFFAOYSA-N
XLogP10.28
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile with MolForge

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Related Compounds

5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 171844606
4-[4-(27-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21(26),24-undecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 175632243
5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 171844681
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
CID 171845140
4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
CID 175631286
4-[4-(12,18-diphenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844858
5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 175633425
4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
CID 171845016
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
4-[4-(20-phenyl-2,10,12,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]sulfonylbenzonitrile
CID 175631557
2-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 175632135
4-[4-(5,14,17,22,26-pentazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(25),2,4,6,8,10,12,15(20),16,18,21,23-dodecaen-26-yl)phenyl]sulfonylbenzonitrile
CID 171844910

Frequently Asked Questions

What is the IUPAC name of 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile (CID 171844906) is 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3c3c5c(n(-c6ccccn6)c3c3c6ccccc6n(-c6ccccn6)c34)CCC=C5)cc2)cc1.
What is the InChIKey of 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is VQWJMLIHFJSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6O2S/c48-29-30-19-23-32(24-20-30)56(54,55)33-25-21-31(22-26-33)51-37-14-4-1-11-34(37)42-45(51)43-35-12-2-5-15-38(35)52(40-17-7-9-27-49-40)47(43)44-36-13-3-6-16-39(36)53(46(42)44)41-18-8-10-28-50-41/h1-4,6-14,16-28H,5,15H2.
What are the key properties of 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile?
4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 742.86 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171844906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).