3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile

C27H16N6 — CID 122546141

IUPAC3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3nc4ccccc4n3c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C27H16N6/c28-17-18-8-7-9-19(16-18)31-26-29-20-10-1-3-12-22(20)32(26)24-14-5-6-15-25(24)33-23-13-4-2-11-21(23)30-27(31)33/h1-16H
InChIKeyJTDKPIDEQQRHDA-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.67
Rot. Bonds1

About 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile

3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile (PubChem CID 122546141) has the molecular formula C27H16N6 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile
PubChem CID122546141
Molecular FormulaC27H16N6
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Name3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3nc4ccccc4n3c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C27H16N6/c28-17-18-8-7-9-19(16-18)31-26-29-20-10-1-3-12-22(20)32(26)24-14-5-6-15-25(24)33-23-13-4-2-11-21(23)30-27(31)33/h1-16H
InChIKeyJTDKPIDEQQRHDA-UHFFFAOYSA-N
XLogP5.67
TPSA63.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile with MolForge

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Related Compounds

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 122546268
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
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)tetraphenylene-2-carbonitrile
CID 140920414
17-[4-(3-carbazol-9-ylcarbazol-9-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
CID 122546214
17-dibenzofuran-2-yl-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 122546212
9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 122546258
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzene-1,3-dicarbonitrile
CID 122592030
17-(3-indolo[1,2-a]benzimidazol-10-ylphenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene
CID 138571403
10-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-21-carbonitrile
CID 140932134
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
CID 140854423
2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
CID 145162378

Frequently Asked Questions

What is the IUPAC name of 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile?
The IUPAC name of 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile (CID 122546141) is 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile.
What is the SMILES notation for 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile?
The canonical SMILES for 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile is N#Cc1cccc(-n2c3nc4ccccc4n3c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile?
The InChIKey is JTDKPIDEQQRHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N6/c28-17-18-8-7-9-19(16-18)31-26-29-20-10-1-3-12-22(20)32(26)24-14-5-6-15-25(24)33-23-13-4-2-11-21(23)30-27(31)33/h1-16H.
What are the key properties of 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile?
3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile has a molecular weight of 424.47 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)benzonitrile is sourced from PubChem (CID 122546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).