12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile

C22H14N2 — CID 118860561

IUPAC12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
SMILESCn1c2c3ccccc3ccc2c2ccc3cc(C#N)ccc3c21
InChIInChI=1S/C22H14N2/c1-24-21-17-5-3-2-4-15(17)7-10-19(21)20-11-8-16-12-14(13-23)6-9-18(16)22(20)24/h2-12H,1H3
InChIKeyILANKZWWPPYFOQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.51
Rot. Bonds

About 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile

12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile (PubChem CID 118860561) has the molecular formula C22H14N2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile.

Molecular Properties

Compound Name12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
PubChem CID118860561
Molecular FormulaC22H14N2
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
SMILESCn1c2c3ccccc3ccc2c2ccc3cc(C#N)ccc3c21
InChIInChI=1S/C22H14N2/c1-24-21-17-5-3-2-4-15(17)7-10-19(21)20-11-8-16-12-14(13-23)6-9-18(16)22(20)24/h2-12H,1H3
InChIKeyILANKZWWPPYFOQ-UHFFFAOYSA-N
XLogP5.51
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile?
The IUPAC name of 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile (CID 118860561) is 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile.
What is the SMILES notation for 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile?
The canonical SMILES for 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile is Cn1c2c3ccccc3ccc2c2ccc3cc(C#N)ccc3c21.
What is the InChIKey of 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile?
The InChIKey is ILANKZWWPPYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2/c1-24-21-17-5-3-2-4-15(17)7-10-19(21)20-11-8-16-12-14(13-23)6-9-18(16)22(20)24/h2-12H,1H3.
What are the key properties of 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile?
12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile is sourced from PubChem (CID 118860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).