4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile

C32H16N2O2 — CID 70854772

IUPAC4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3ccc(C#N)cc3)cc25)cc1
InChIInChI=1S/C32H16N2O2/c33-17-19-1-5-21(6-2-19)23-9-11-29-25(13-23)27-15-32-28(16-31(27)35-29)26-14-24(10-12-30(26)36-32)22-7-3-20(18-34)4-8-22/h1-16H
InChIKeyUCWPUYCNDNOBFW-UHFFFAOYSA-N
MW460.49 g/mol
LogP8.56
Rot. Bonds2

About 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile

4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile (PubChem CID 70854772) has the molecular formula C32H16N2O2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
PubChem CID70854772
Molecular FormulaC32H16N2O2
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Name4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3ccc(C#N)cc3)cc25)cc1
InChIInChI=1S/C32H16N2O2/c33-17-19-1-5-21(6-2-19)23-9-11-29-25(13-23)27-15-32-28(16-31(27)35-29)26-14-24(10-12-30(26)36-32)22-7-3-20(18-34)4-8-22/h1-16H
InChIKeyUCWPUYCNDNOBFW-UHFFFAOYSA-N
XLogP8.56
TPSA73.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile with MolForge

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Related Compounds

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5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
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CID 70847349
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
4-[4-(3-dibenzofuran-2-yl-5,6-diphenylpyrazin-2-yl)phenyl]benzonitrile
CID 156509421
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
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7-[3-(4-cyanophenyl)-5-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
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CID 170177883
9,27-diphenyl-13,17,21,31-tetraoxanonacyclo[18.14.0.03,18.04,16.06,14.07,12.022,34.024,32.025,30]tetratriaconta-1(20),2,4(16),5,7(12),8,10,14,18,22,24(32),25(30),26,28,33-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?
The IUPAC name of 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile (CID 70854772) is 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile.
What is the SMILES notation for 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?
The canonical SMILES for 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3ccc(C#N)cc3)cc25)cc1.
What is the InChIKey of 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?
The InChIKey is UCWPUYCNDNOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N2O2/c33-17-19-1-5-21(6-2-19)23-9-11-29-25(13-23)27-15-32-28(16-31(27)35-29)26-14-24(10-12-30(26)36-32)22-7-3-20(18-34)4-8-22/h1-16H.
What are the key properties of 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?
4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile has a molecular weight of 460.49 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile is sourced from PubChem (CID 70854772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).