17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

C97H52N24 — CID 158905812

About 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (PubChem CID 158905812) has the molecular formula C97H52N24 and a molecular weight of 1553.65 g/mol. Its IUPAC name is 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• PubChem CID: 158905812
• Molecular Formula: C97H52N24
• Molecular Weight: 1553.65 g/mol
• Exact Mass: 1552.48
• IUPAC Name: 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• SMILES: N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc(C#N)c(C#N)c1)c1nc3ccccc3n21.N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1cccc(-n3c4ccccc4n4c5ccccc5nc34)c1)c1nc3ccccc3n21.N#Cc1cccc(-n2c3nc4ccccc4n3c3ccc(C#N)cc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C40H23N9.C29H14N8.C28H15N7/c41-24-25-20-21-36-37(22-25)49-33-17-6-3-14-30(33)44-40(49)46(39-43-29-13-2-5-16-32(29)48(36)39)27-11-9-10-26(23-27)45-34-18-7-8-19-35(34)47-31-15-4-1-12-28(31)42-38(45)47;30-15-18-9-12-26-27(13-18)37-25-8-4-2-6-23(25)34-29(37)35(21-11-10-19(16-31)20(14-21)17-32)28-33-22-5-1-3-7-24(22)36(26)28;29-16-18-6-5-7-20(14-18)33-27-31-21-8-1-3-10-23(21)34(27)25-13-12-19(17-30)15-26(25)35-24-11-4-2-9-22(24)32-28(33)35/h1-23H;1-14H;1-15H
• InChIKey: JGALKBWHNHBPQC-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 283.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.65
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The IUPAC name of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (CID 158905812) is 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

What is the SMILES notation for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The canonical SMILES for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc(C#N)c(C#N)c1)c1nc3ccccc3n21.N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1cccc(-n3c4ccccc4n4c5ccccc5nc34)c1)c1nc3ccccc3n21.N#Cc1cccc(-n2c3nc4ccccc4n3c3ccc(C#N)cc3n3c4ccccc4nc23)c1.

What is the InChIKey of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The InChIKey is JGALKBWHNHBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N9.C29H14N8.C28H15N7/c41-24-25-20-21-36-37(22-25)49-33-17-6-3-14-30(33)44-40(49)46(39-43-29-13-2-5-16-32(29)48(36)39)27-11-9-10-26(23-27)45-34-18-7-8-19-35(34)47-31-15-4-1-12-28(31)42-38(45)47;30-15-18-9-12-26-27(13-18)37-25-8-4-2-6-23(25)34-29(37)35(21-11-10-19(16-31)20(14-21)17-32)28-33-22-5-1-3-7-24(22)36(26)28;29-16-18-6-5-7-20(14-18)33-27-31-21-8-1-3-10-23(21)34(27)25-13-12-19(17-30)15-26(25)35-24-11-4-2-9-22(24)32-28(33)35/h1-23H;1-14H;1-15H.

What are the key properties of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile has a molecular weight of 1553.65 g/mol, XLogP of 19.36, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile;4-(4-cyano-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaen-17-yl)benzene-1,2-dicarbonitrile;17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is sourced from PubChem (CID 158905812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).