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

C34H18N6O2S — CID 171844910

IUPAC4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cncc5c6ccccc6n6c7cnccc7c7ncc3c(c54)c76)cc2)cc1
InChIInChI=1S/C34H18N6O2S/c35-15-20-5-9-22(10-6-20)43(41,42)23-11-7-21(8-12-23)39-29-18-37-16-26-24-3-1-2-4-27(24)40-28-17-36-14-13-25(28)33-34(40)32(31(26)29)30(39)19-38-33/h1-14,16-19H
InChIKeyDDWIGIGHAJVPLE-UHFFFAOYSA-N
MW574.63 g/mol
LogP6.82
Rot. Bonds3

About 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

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 (PubChem CID 171844910) has the molecular formula C34H18N6O2S and a molecular weight of 574.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171844910
Molecular FormulaC34H18N6O2S
Molecular Weight574.63 g/mol
Exact Mass574.12
IUPAC Name4-[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
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cncc5c6ccccc6n6c7cnccc7c7ncc3c(c54)c76)cc2)cc1
InChIInChI=1S/C34H18N6O2S/c35-15-20-5-9-22(10-6-20)43(41,42)23-11-7-21(8-12-23)39-29-18-37-16-26-24-3-1-2-4-27(24)40-28-17-36-14-13-25(28)33-34(40)32(31(26)29)30(39)19-38-33/h1-14,16-19H
InChIKeyDDWIGIGHAJVPLE-UHFFFAOYSA-N
XLogP6.82
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile
CID 175631800
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-(12,18-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
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-(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-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-[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
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
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
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
9-(3-cyano-5-pyrido[3,4-b]indol-9-ylphenyl)pyrido[3,4-b]indole-3-carbonitrile
CID 174122625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cncc5c6ccccc6n6c7cnccc7c7ncc3c(c54)c76)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DDWIGIGHAJVPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N6O2S/c35-15-20-5-9-22(10-6-20)43(41,42)23-11-7-21(8-12-23)39-29-18-37-16-26-24-3-1-2-4-27(24)40-28-17-36-14-13-25(28)33-34(40)32(31(26)29)30(39)19-38-33/h1-14,16-19H.
What are the key properties of 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?
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 has a molecular weight of 574.63 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171844910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).