2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile

C18H10N4 — CID 169224034

IUPAC2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile
SMILESN#Cc1cc2c3ccccc3[nH]c2n2c1nc1ccccc12
InChIInChI=1S/C18H10N4/c19-10-11-9-13-12-5-1-2-6-14(12)20-18(13)22-16-8-4-3-7-15(16)21-17(11)22/h1-9,20H
InChIKeyQUQGVXZMKCHDGG-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.99
Rot. Bonds

About 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile

2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile (PubChem CID 169224034) has the molecular formula C18H10N4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile.

Molecular Properties

Compound Name2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile
PubChem CID169224034
Molecular FormulaC18H10N4
Molecular Weight282.31 g/mol
Exact Mass282.09
IUPAC Name2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile
SMILESN#Cc1cc2c3ccccc3[nH]c2n2c1nc1ccccc12
InChIInChI=1S/C18H10N4/c19-10-11-9-13-12-5-1-2-6-14(12)20-18(13)22-16-8-4-3-7-15(16)21-17(11)22/h1-9,20H
InChIKeyQUQGVXZMKCHDGG-UHFFFAOYSA-N
XLogP3.99
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile with MolForge

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Related Compounds

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CID 90432306
1-(methylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
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CID 90667029
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CID 134135496
3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432144
2,9,19,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(20),3,5,7,9,11,13,15,17-nonaene
CID 135513359
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CID 118509848
acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
CID 136503539
4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
CID 118509916
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
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CID 843858
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-ylbenzonitrile;2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-iodobenzonitrile;9H-carbazole
CID 159823303

Frequently Asked Questions

What is the IUPAC name of 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile?
The IUPAC name of 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile (CID 169224034) is 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile.
What is the SMILES notation for 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile?
The canonical SMILES for 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile is N#Cc1cc2c3ccccc3[nH]c2n2c1nc1ccccc12.
What is the InChIKey of 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile?
The InChIKey is QUQGVXZMKCHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4/c19-10-11-9-13-12-5-1-2-6-14(12)20-18(13)22-16-8-4-3-7-15(16)21-17(11)22/h1-9,20H.
What are the key properties of 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile?
2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile has a molecular weight of 282.31 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile is sourced from PubChem (CID 169224034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).