14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile

C26H13N3 — CID 121386164

IUPAC14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C26H13N3/c27-14-16-12-23-19-7-2-1-6-18(19)21-9-5-10-22-20-8-3-4-11-24(20)29(26(21)22)25(23)13-17(16)15-28/h1-13H
InChIKeyMXQFQHKJVGLXLJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP6.17
Rot. Bonds

About 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile

14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile (PubChem CID 121386164) has the molecular formula C26H13N3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile.

Molecular Properties

Compound Name14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
PubChem CID121386164
Molecular FormulaC26H13N3
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C26H13N3/c27-14-16-12-23-19-7-2-1-6-18(19)21-9-5-10-22-20-8-3-4-11-24(20)29(26(21)22)25(23)13-17(16)15-28/h1-13H
InChIKeyMXQFQHKJVGLXLJ-UHFFFAOYSA-N
XLogP6.17
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile with MolForge

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Related Compounds

4-[1-(2-cyanophenyl)carbazol-9-yl]-5-phenyl-2-pyridin-4-ylbenzonitrile
CID 138565530
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
9-(4-cyanophenyl)-8-[9-(2-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351913
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
CID 121329293
2-carbazol-9-yl-5-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080582
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
4-carbazol-9-yl-6-[4-[9-(5-carbazol-9-yl-2,4-dicyanophenyl)carbazol-4-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 132915570
2-[1-(7,9-diphenylcarbazol-1-yl)carbazol-9-yl]benzonitrile
CID 139351898
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 126735062
methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate
CID 121386131
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-1-carbonitrile
CID 155080711

Frequently Asked Questions

What is the IUPAC name of 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile?
The IUPAC name of 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile (CID 121386164) is 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile.
What is the SMILES notation for 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile?
The canonical SMILES for 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile is N#Cc1cc2c(cc1C#N)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2.
What is the InChIKey of 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile?
The InChIKey is MXQFQHKJVGLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3/c27-14-16-12-23-19-7-2-1-6-18(19)21-9-5-10-22-20-8-3-4-11-24(20)29(26(21)22)25(23)13-17(16)15-28/h1-13H.
What are the key properties of 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile?
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile has a molecular weight of 367.41 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile is sourced from PubChem (CID 121386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).