3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile

C28H15N3 — CID 121329042

IUPAC3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1C#N
InChIInChI=1S/C28H15N3/c29-16-20-8-5-11-24(23(20)17-30)31-25-14-12-18-6-1-3-9-21(18)27(25)28-22-10-4-2-7-19(22)13-15-26(28)31/h1-15H
InChIKeyAQTAQNZSJWRDEQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP6.83
Rot. Bonds1

About 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile

3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile (PubChem CID 121329042) has the molecular formula C28H15N3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
PubChem CID121329042
Molecular FormulaC28H15N3
Molecular Weight393.45 g/mol
Exact Mass393.13
IUPAC Name3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1C#N
InChIInChI=1S/C28H15N3/c29-16-20-8-5-11-24(23(20)17-30)31-25-14-12-18-6-1-3-9-21(18)27(25)28-22-10-4-2-7-19(22)13-15-26(28)31/h1-15H
InChIKeyAQTAQNZSJWRDEQ-UHFFFAOYSA-N
XLogP6.83
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

2,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,4-dicarbonitrile
CID 121328609
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
CID 167175543
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249
2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328788
4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 155450666
2-benzo[a]carbazol-11-ylbenzonitrile;2-benzo[c]carbazol-7-ylbenzonitrile;ethane
CID 145009970
2,5-bis(10-methoxybenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328799
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122414420
4-carbazol-9-yl-6-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121307484
12-[2-(2-chlorophenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170664600

Frequently Asked Questions

What is the IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile (CID 121329042) is 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile is N#Cc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1C#N.
What is the InChIKey of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile?
The InChIKey is AQTAQNZSJWRDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3/c29-16-20-8-5-11-24(23(20)17-30)31-25-14-12-18-6-1-3-9-21(18)27(25)28-22-10-4-2-7-19(22)13-15-26(28)31/h1-15H.
What are the key properties of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile?
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile has a molecular weight of 393.45 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 121329042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).