5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile

C43H22N6S — CID 170253789

IUPAC5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)cc(C#N)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C43H22N6S/c44-23-29-21-28(41-33(25-46)40(26-11-3-1-4-12-26)47-43(48-41)27-13-5-2-6-14-27)22-30(24-45)42(29)49-34-17-9-7-15-31(34)38-35(49)19-20-37-39(38)32-16-8-10-18-36(32)50-37/h1-22H
InChIKeyIZCQQXLZNBRESC-UHFFFAOYSA-N
MW654.76 g/mol
LogP10.56
Rot. Bonds4

About 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile

5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile (PubChem CID 170253789) has the molecular formula C43H22N6S and a molecular weight of 654.76 g/mol. Its IUPAC name is 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile
PubChem CID170253789
Molecular FormulaC43H22N6S
Molecular Weight654.76 g/mol
Exact Mass654.16
IUPAC Name5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)cc(C#N)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C43H22N6S/c44-23-29-21-28(41-33(25-46)40(26-11-3-1-4-12-26)47-43(48-41)27-13-5-2-6-14-27)22-30(24-45)42(29)49-34-17-9-7-15-31(34)38-35(49)19-20-37-39(38)32-16-8-10-18-36(32)50-37/h1-22H
InChIKeyIZCQQXLZNBRESC-UHFFFAOYSA-N
XLogP10.56
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-isocyano-4-(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)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163547620
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
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-(4,6-diphenyl-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)phenyl]benzonitrile
CID 170267777
4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
CID 171745749
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(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)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163547619
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
17-carbazol-9-yl-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 162477807
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
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
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-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-nonaene
CID 153460114

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile (CID 170253789) is 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)cc(C#N)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile?
The InChIKey is IZCQQXLZNBRESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22N6S/c44-23-29-21-28(41-33(25-46)40(26-11-3-1-4-12-26)47-43(48-41)27-13-5-2-6-14-27)22-30(24-45)42(29)49-34-17-9-7-15-31(34)38-35(49)19-20-37-39(38)32-16-8-10-18-36(32)50-37/h1-22H.
What are the key properties of 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile?
5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile has a molecular weight of 654.76 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2,6-diphenylpyrimidin-4-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)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).