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

C49H30N4O2S — CID 171844858

IUPAC4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(ccc5c6ccccc6n(-c6ccccc6)c54)c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)cc1
InChIInChI=1S/C49H30N4O2S/c50-31-32-19-23-36(24-20-32)56(54,55)37-25-21-35(22-26-37)53-48-42(29-27-40-38-15-7-9-17-44(38)51(46(40)48)33-11-3-1-4-12-33)43-30-28-41-39-16-8-10-18-45(39)52(47(41)49(43)53)34-13-5-2-6-14-34/h1-30H
InChIKeyPDZVGAAHMPPDPP-UHFFFAOYSA-N
MW738.87 g/mol
LogP11.68
Rot. Bonds5

About 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

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 (PubChem CID 171844858) has the molecular formula C49H30N4O2S and a molecular weight of 738.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171844858
Molecular FormulaC49H30N4O2S
Molecular Weight738.87 g/mol
Exact Mass738.21
IUPAC Name4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(ccc5c6ccccc6n(-c6ccccc6)c54)c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)cc1
InChIInChI=1S/C49H30N4O2S/c50-31-32-19-23-36(24-20-32)56(54,55)37-25-21-35(22-26-37)53-48-42(29-27-40-38-15-7-9-17-44(38)51(46(40)48)33-11-3-1-4-12-33)43-30-28-41-39-16-8-10-18-45(39)52(47(41)49(43)53)34-13-5-2-6-14-34/h1-30H
InChIKeyPDZVGAAHMPPDPP-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-(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 with MolForge

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Related Compounds

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
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-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159
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-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 171844937
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
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
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-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile
CID 171844618
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
CID 146180291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4c(ccc5c6ccccc6n(-c6ccccc6)c54)c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PDZVGAAHMPPDPP-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)53-48-42(29-27-40-38-15-7-9-17-44(38)51(46(40)48)33-11-3-1-4-12-33)43-30-28-41-39-16-8-10-18-45(39)52(47(41)49(43)53)34-13-5-2-6-14-34/h1-30H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 171844858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).