2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile

C52H26N4S2 — CID 121328788

IUPAC2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccc3ccccc3c24)c(C#N)cc1-n1c2ccccc2c2c3c(ccc21)sc1ccc2ccccc2c13
InChIInChI=1S/C52H26N4S2/c53-27-31-26-42(56-38-16-8-6-14-36(38)48-40(56)20-24-46-52(48)50-34-12-4-2-10-30(34)18-22-44(50)58-46)32(28-54)25-41(31)55-37-15-7-5-13-35(37)47-39(55)19-23-45-51(47)49-33-11-3-1-9-29(33)17-21-43(49)57-45/h1-26H
InChIKeyUIQRRYFPKSEUSS-UHFFFAOYSA-N
MW770.94 g/mol
LogP14.67
Rot. Bonds2

About 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile

2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 121328788) has the molecular formula C52H26N4S2 and a molecular weight of 770.94 g/mol. Its IUPAC name is 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
PubChem CID121328788
Molecular FormulaC52H26N4S2
Molecular Weight770.94 g/mol
Exact Mass770.16
IUPAC Name2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccc3ccccc3c24)c(C#N)cc1-n1c2ccccc2c2c3c(ccc21)sc1ccc2ccccc2c13
InChIInChI=1S/C52H26N4S2/c53-27-31-26-42(56-38-16-8-6-14-36(38)48-40(56)20-24-46-52(48)50-34-12-4-2-10-30(34)18-22-44(50)58-46)32(28-54)25-41(31)55-37-15-7-5-13-35(37)47-39(55)19-23-45-51(47)49-33-11-3-1-9-29(33)17-21-43(49)57-45/h1-26H
InChIKeyUIQRRYFPKSEUSS-UHFFFAOYSA-N
XLogP14.67
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
4-isocyano-2,5-bis(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 153461967
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
CID 121329042
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 170444505
2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462253
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249
2,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,4-dicarbonitrile
CID 121328609
2,5-bis(benzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328874

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile (CID 121328788) is 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccc3ccccc3c24)c(C#N)cc1-n1c2ccccc2c2c3c(ccc21)sc1ccc2ccccc2c13.
What is the InChIKey of 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is UIQRRYFPKSEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4S2/c53-27-31-26-42(56-38-16-8-6-14-36(38)48-40(56)20-24-46-52(48)50-34-12-4-2-10-30(34)18-22-44(50)58-46)32(28-54)25-41(31)55-37-15-7-5-13-35(37)47-39(55)19-23-45-51(47)49-33-11-3-1-9-29(33)17-21-43(49)57-45/h1-26H.
What are the key properties of 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile?
2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 770.94 g/mol, XLogP of 14.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).