9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

C26H18N8 — CID 1183739

IUPAC9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCc1ccccc1-n1c2nc(C#N)c(C#N)nc2c2c1nc(C(C)C)n1c3ccccc3nc21
InChIInChI=1S/C26H18N8/c1-14(2)23-32-25-21(24-30-16-9-5-7-11-20(16)34(23)24)22-26(31-18(13-28)17(12-27)29-22)33(25)19-10-6-4-8-15(19)3/h4-11,14H,1-3H3
InChIKeyNGQCETVNXZGPLZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.94
Rot. Bonds2

About 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (PubChem CID 1183739) has the molecular formula C26H18N8 and a molecular weight of 442.49 g/mol. Its IUPAC name is 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
PubChem CID1183739
Molecular FormulaC26H18N8
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCc1ccccc1-n1c2nc(C#N)c(C#N)nc2c2c1nc(C(C)C)n1c3ccccc3nc21
InChIInChI=1S/C26H18N8/c1-14(2)23-32-25-21(24-30-16-9-5-7-11-20(16)34(23)24)22-26(31-18(13-28)17(12-27)29-22)33(25)19-10-6-4-8-15(19)3/h4-11,14H,1-3H3
InChIKeyNGQCETVNXZGPLZ-UHFFFAOYSA-N
XLogP4.94
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The IUPAC name of 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (CID 1183739) is 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.
What is the SMILES notation for 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The canonical SMILES for 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is Cc1ccccc1-n1c2nc(C#N)c(C#N)nc2c2c1nc(C(C)C)n1c3ccccc3nc21.
What is the InChIKey of 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The InChIKey is NGQCETVNXZGPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8/c1-14(2)23-32-25-21(24-30-16-9-5-7-11-20(16)34(23)24)22-26(31-18(13-28)17(12-27)29-22)33(25)19-10-6-4-8-15(19)3/h4-11,14H,1-3H3.
What are the key properties of 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile has a molecular weight of 442.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-12-propan-2-yl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is sourced from PubChem (CID 1183739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).