5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile

C45H23N5O — CID 170051908

IUPAC5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5cccc(C#N)c5)c43)c(C#N)c2)c1
InChIInChI=1S/C45H23N5O/c46-24-27-9-7-11-29(21-27)30-19-20-36(31(23-30)26-48)50-38-17-5-2-14-34(38)41-44(50)40-33-13-1-4-16-37(33)49(32-12-8-10-28(22-32)25-47)43(40)42-35-15-3-6-18-39(35)51-45(41)42/h1-23H
InChIKeyMOTPXOGMLJNKSX-UHFFFAOYSA-N
MW649.71 g/mol
LogP11.06
Rot. Bonds3

About 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile

5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile (PubChem CID 170051908) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile.

Molecular Properties

Compound Name5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile
PubChem CID170051908
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5cccc(C#N)c5)c43)c(C#N)c2)c1
InChIInChI=1S/C45H23N5O/c46-24-27-9-7-11-29(21-27)30-19-20-36(31(23-30)26-48)50-38-17-5-2-14-34(38)41-44(50)40-33-13-1-4-16-37(33)49(32-12-8-10-28(22-32)25-47)43(40)42-35-15-3-6-18-39(35)51-45(41)42/h1-23H
InChIKeyMOTPXOGMLJNKSX-UHFFFAOYSA-N
XLogP11.06
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile with MolForge

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Related Compounds

2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
CID 170051634
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)-5-[3-(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 129291150
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664673
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
5-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile
CID 154993412
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)-4-[3-(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 129300226
3-(8-carbazol-9-yldibenzofuran-2-yl)benzonitrile
CID 122575991
9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 161108248

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile?
The IUPAC name of 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile (CID 170051908) is 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile.
What is the SMILES notation for 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile?
The canonical SMILES for 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5cccc(C#N)c5)c43)c(C#N)c2)c1.
What is the InChIKey of 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile?
The InChIKey is MOTPXOGMLJNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c46-24-27-9-7-11-29(21-27)30-19-20-36(31(23-30)26-48)50-38-17-5-2-14-34(38)41-44(50)40-33-13-1-4-16-37(33)49(32-12-8-10-28(22-32)25-47)43(40)42-35-15-3-6-18-39(35)51-45(41)42/h1-23H.
What are the key properties of 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile?
5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile is sourced from PubChem (CID 170051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).