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

C48H26N4 — CID 121328609

IUPAC2,6-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
SMILESN#Cc1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C48H26N4/c49-27-29-25-43(51-39-21-17-30-9-1-5-13-34(30)45(39)46-35-14-6-2-10-31(35)18-22-40(46)51)38(28-50)44(26-29)52-41-23-19-32-11-3-7-15-36(32)47(41)48-37-16-8-4-12-33(37)20-24-42(48)52/h1-26H
InChIKeyBBBVYHSEYGOJEV-UHFFFAOYSA-N
MW658.76 g/mol
LogP12.24
Rot. Bonds2

About 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

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 (PubChem CID 121328609) has the molecular formula C48H26N4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID121328609
Molecular FormulaC48H26N4
Molecular Weight658.76 g/mol
Exact Mass658.22
IUPAC Name2,6-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
SMILESN#Cc1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C48H26N4/c49-27-29-25-43(51-39-21-17-30-9-1-5-13-34(30)45(39)46-35-14-6-2-10-31(35)18-22-40(46)51)38(28-50)44(26-29)52-41-23-19-32-11-3-7-15-36(32)47(41)48-37-16-8-4-12-33(37)20-24-42(48)52/h1-26H
InChIKeyBBBVYHSEYGOJEV-UHFFFAOYSA-N
XLogP12.24
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-bis(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121307193
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
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
3,4-bis(benzo[c]carbazol-7-yl)-5-methanimidoylbenzonitrile
CID 121307202
2-carbazol-9-yl-6-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,4-dicarbonitrile
CID 121328622
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328756
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
2,5-bis(10-methoxybenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328799
5-benzo[c]carbazol-7-yl-4-(3-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 144765572
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
3,5-bis(benzo[c]carbazol-7-yl)-2,4,6-tris(4-cyanophenyl)benzonitrile
CID 118051776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 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?
The InChIKey is BBBVYHSEYGOJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4/c49-27-29-25-43(51-39-21-17-30-9-1-5-13-34(30)45(39)46-35-14-6-2-10-31(35)18-22-40(46)51)38(28-50)44(26-29)52-41-23-19-32-11-3-7-15-36(32)47(41)48-37-16-8-4-12-33(37)20-24-42(48)52/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 658.76 g/mol, XLogP of 12.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121328609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).