4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile

C52H27N3O — CID 146375756

IUPAC4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc4c5cc(-c6ccc7oc8ccccc8c7c6)cc6c7cc8ccc(-c9ccc(C#N)cc9)cc8cc7n(c4cc3c2)c56)cc1
InChIInChI=1S/C52H27N3O/c53-28-30-5-9-32(10-6-30)34-13-15-36-21-43-46-24-41(38-17-18-51-45(23-38)42-3-1-2-4-50(42)56-51)25-47-44-22-37-16-14-35(33-11-7-31(29-54)8-12-33)20-40(37)27-49(44)55(52(46)47)48(43)26-39(36)19-34/h1-27H
InChIKeyRESHNPVZPKSRRN-UHFFFAOYSA-N
MW709.81 g/mol
LogP13.79
Rot. Bonds3

About 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile

4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile (PubChem CID 146375756) has the molecular formula C52H27N3O and a molecular weight of 709.81 g/mol. Its IUPAC name is 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
PubChem CID146375756
Molecular FormulaC52H27N3O
Molecular Weight709.81 g/mol
Exact Mass709.22
IUPAC Name4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc4c5cc(-c6ccc7oc8ccccc8c7c6)cc6c7cc8ccc(-c9ccc(C#N)cc9)cc8cc7n(c4cc3c2)c56)cc1
InChIInChI=1S/C52H27N3O/c53-28-30-5-9-32(10-6-30)34-13-15-36-21-43-46-24-41(38-17-18-51-45(23-38)42-3-1-2-4-50(42)56-51)25-47-44-22-37-16-14-35(33-11-7-31(29-54)8-12-33)20-40(37)27-49(44)55(52(46)47)48(43)26-39(36)19-34/h1-27H
InChIKeyRESHNPVZPKSRRN-UHFFFAOYSA-N
XLogP13.79
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile with MolForge

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Related Compounds

6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
CID 161409016
6-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)naphthalene-2-carbonitrile;1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl(trimethyl)silane;14-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-naphthalen-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-phenanthren-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 158185016
14-(4-dibenzofuran-2-ylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-dibenzofuran-4-ylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
CID 158620457
5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 146354582
10-(4-dibenzofuran-1-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164528888
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688
6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
CID 163903431
6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-dibenzofuran-2-yl-22-(9-phenylcarbazol-3-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
CID 145380754
4-naphtho[2,1-b][1]benzofuran-10-ylbenzonitrile
CID 70847283
6,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-bis(N-dibenzofuran-4-ylanilino)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-bis(N-phenylanilino)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-14-carbonitrile
CID 165083560
4-[4-(3-dibenzofuran-2-yl-5,6-diphenylpyrazin-2-yl)phenyl]benzonitrile
CID 156509421

Frequently Asked Questions

What is the IUPAC name of 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The IUPAC name of 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile (CID 146375756) is 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile.
What is the SMILES notation for 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The canonical SMILES for 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc4c5cc(-c6ccc7oc8ccccc8c7c6)cc6c7cc8ccc(-c9ccc(C#N)cc9)cc8cc7n(c4cc3c2)c56)cc1.
What is the InChIKey of 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The InChIKey is RESHNPVZPKSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27N3O/c53-28-30-5-9-32(10-6-30)34-13-15-36-21-43-46-24-41(38-17-18-51-45(23-38)42-3-1-2-4-50(42)56-51)25-47-44-22-37-16-14-35(33-11-7-31(29-54)8-12-33)20-40(37)27-49(44)55(52(46)47)48(43)26-39(36)19-34/h1-27H.
What are the key properties of 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile has a molecular weight of 709.81 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-(4-cyanophenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile is sourced from PubChem (CID 146375756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).