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

C43H28N4O2S — CID 175632243

IUPAC4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6c(n5-c5ccccc5)C=CCC6)c5[nH]c6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C43H28N4O2S/c44-26-27-18-22-30(23-19-27)50(48,49)31-24-20-29(21-25-31)47-37-17-9-6-14-34(37)40-42(47)38-32-12-4-7-15-35(32)45-41(38)39-33-13-5-8-16-36(33)46(43(39)40)28-10-2-1-3-11-28/h1-4,6-12,14-25,45H,5,13H2
InChIKeyYZPVPFVOPIKFKA-UHFFFAOYSA-N
MW664.79 g/mol
LogP10.03
Rot. Bonds4

About 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

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 (PubChem CID 175632243) has the molecular formula C43H28N4O2S and a molecular weight of 664.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID175632243
Molecular FormulaC43H28N4O2S
Molecular Weight664.79 g/mol
Exact Mass664.19
IUPAC Name4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6c(n5-c5ccccc5)C=CCC6)c5[nH]c6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C43H28N4O2S/c44-26-27-18-22-30(23-19-27)50(48,49)31-24-20-29(21-25-31)47-37-17-9-6-14-34(37)40-42(47)38-32-12-4-7-15-35(32)45-41(38)39-33-13-5-8-16-36(33)46(43(39)40)28-10-2-1-3-11-28/h1-4,6-12,14-25,45H,5,13H2
InChIKeyYZPVPFVOPIKFKA-UHFFFAOYSA-N
XLogP10.03
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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),12,14,16,21,23,25-dodecaen-9-yl)benzonitrile
CID 156570992
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
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-(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
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-(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
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-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
CID 171844922
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6c(n5-c5ccccc5)C=CCC6)c5[nH]c6ccccc6c5c43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is YZPVPFVOPIKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4O2S/c44-26-27-18-22-30(23-19-27)50(48,49)31-24-20-29(21-25-31)47-37-17-9-6-14-34(37)40-42(47)38-32-12-4-7-15-35(32)45-41(38)39-33-13-5-8-16-36(33)46(43(39)40)28-10-2-1-3-11-28/h1-4,6-12,14-25,45H,5,13H2.
What are the key properties of 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?
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 has a molecular weight of 664.79 g/mol, XLogP of 10.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175632243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).