4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile

C37H20N2O2 — CID 155201339

IUPAC4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c4ccc5c6c(oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)C=CCC6)cc1
InChIInChI=1S/C37H20N2O2/c38-19-20-9-11-21(12-10-20)22-17-29-25-13-15-27-23-5-1-3-7-31(23)40-36(27)34(25)39-33(29)30(18-22)26-14-16-28-24-6-2-4-8-32(24)41-37(28)35(26)39/h1,3-5,7-18H,2,6H2
InChIKeyJVOITFLEMIQFAV-UHFFFAOYSA-N
MW524.58 g/mol
LogP9.98
Rot. Bonds1

About 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile

4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile (PubChem CID 155201339) has the molecular formula C37H20N2O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile
PubChem CID155201339
Molecular FormulaC37H20N2O2
Molecular Weight524.58 g/mol
Exact Mass524.15
IUPAC Name4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c4ccc5c6c(oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)C=CCC6)cc1
InChIInChI=1S/C37H20N2O2/c38-19-20-9-11-21(12-10-20)22-17-29-25-13-15-27-23-5-1-3-7-31(23)40-36(27)34(25)39-33(29)30(18-22)26-14-16-28-24-6-2-4-8-32(24)41-37(28)35(26)39/h1,3-5,7-18H,2,6H2
InChIKeyJVOITFLEMIQFAV-UHFFFAOYSA-N
XLogP9.98
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile 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

[4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaen-17-yl)phenyl]-trimethylsilane
CID 140863260
4-[3-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)phenyl]benzonitrile
CID 70847349
4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran
CID 88912607
11-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),6,10,12,14,16,18-octaene
CID 88995013
2-bromo-4-(8,9-dihydrodibenzofuran-3-yl)dibenzofuran
CID 170051931
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
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
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
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
4-amino-8,9-dihydrodibenzofuran-3-carbonitrile
CID 163438436
17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
CID 138502126
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458

Frequently Asked Questions

What is the IUPAC name of 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile?
The IUPAC name of 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile (CID 155201339) is 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile.
What is the SMILES notation for 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile?
The canonical SMILES for 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile is N#Cc1ccc(-c2cc3c4ccc5c6c(oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)C=CCC6)cc1.
What is the InChIKey of 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile?
The InChIKey is JVOITFLEMIQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2O2/c38-19-20-9-11-21(12-10-20)22-17-29-25-13-15-27-23-5-1-3-7-31(23)40-36(27)34(25)39-33(29)30(18-22)26-14-16-28-24-6-2-4-8-32(24)41-37(28)35(26)39/h1,3-5,7-18H,2,6H2.
What are the key properties of 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile?
4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile has a molecular weight of 524.58 g/mol, XLogP of 9.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile is sourced from PubChem (CID 155201339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).