4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile

C58H34N4O2 — CID 139553225

IUPAC4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccc(C#N)cc2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C58H34N4O2/c1-33-51(37-23-19-35(31-59)20-24-37)58(62-44-16-8-4-12-40(44)54-46(62)28-30-50-56(54)42-14-6-10-18-48(42)64-50)52(38-25-21-36(32-60)22-26-38)34(2)57(33)61-43-15-7-3-11-39(43)53-45(61)27-29-49-55(53)41-13-5-9-17-47(41)63-49/h3-30H,1-2H3
InChIKeyOQIDPWGLMHQAGI-UHFFFAOYSA-N
MW818.94 g/mol
LogP15.37
Rot. Bonds4

About 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile

4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile (PubChem CID 139553225) has the molecular formula C58H34N4O2 and a molecular weight of 818.94 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
PubChem CID139553225
Molecular FormulaC58H34N4O2
Molecular Weight818.94 g/mol
Exact Mass818.27
IUPAC Name4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccc(C#N)cc2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C58H34N4O2/c1-33-51(37-23-19-35(31-59)20-24-37)58(62-44-16-8-4-12-40(44)54-46(62)28-30-50-56(54)42-14-6-10-18-48(42)64-50)52(38-25-21-36(32-60)22-26-38)34(2)57(33)61-43-15-7-3-11-39(43)53-45(61)27-29-49-55(53)41-13-5-9-17-47(41)63-49/h3-30H,1-2H3
InChIKeyOQIDPWGLMHQAGI-UHFFFAOYSA-N
XLogP15.37
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile with MolForge

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Related Compounds

4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 155299361
3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,2-dicarbonitrile
CID 167303716
2,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 167303715
3-(4-carbazol-9-ylphenyl)-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 129290907
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
9-[8-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 140822892
5-cyclohexyl-4,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 139549952
2-carbazol-9-yl-3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129300180
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
2-carbazol-9-yl-4-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129299811
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile (CID 139553225) is 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccc(C#N)cc2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.
What is the InChIKey of 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?
The InChIKey is OQIDPWGLMHQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2/c1-33-51(37-23-19-35(31-59)20-24-37)58(62-44-16-8-4-12-40(44)54-46(62)28-30-50-56(54)42-14-6-10-18-48(42)64-50)52(38-25-21-36(32-60)22-26-38)34(2)57(33)61-43-15-7-3-11-39(43)53-45(61)27-29-49-55(53)41-13-5-9-17-47(41)63-49/h3-30H,1-2H3.
What are the key properties of 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?
4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile has a molecular weight of 818.94 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-2,4-dimethyl-3,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile is sourced from PubChem (CID 139553225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).