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

C31H17NO2 — CID 70847349

IUPAC4-[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
SMILESN#Cc1ccc(-c2cccc(-c3ccc4oc5c(ccc6c7ccccc7oc65)c4c3)c2)cc1
InChIInChI=1S/C31H17NO2/c32-18-19-8-10-20(11-9-19)21-4-3-5-22(16-21)23-12-15-29-27(17-23)26-14-13-25-24-6-1-2-7-28(24)33-30(25)31(26)34-29/h1-17H
InChIKeyZXVWXDACCKEKTN-UHFFFAOYSA-N
MW435.48 g/mol
LogP8.69
Rot. Bonds2

About 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

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 (PubChem CID 70847349) has the molecular formula C31H17NO2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID70847349
Molecular FormulaC31H17NO2
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name4-[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
SMILESN#Cc1ccc(-c2cccc(-c3ccc4oc5c(ccc6c7ccccc7oc65)c4c3)c2)cc1
InChIInChI=1S/C31H17NO2/c32-18-19-8-10-20(11-9-19)21-4-3-5-22(16-21)23-12-15-29-27(17-23)26-14-13-25-24-6-1-2-7-28(24)33-30(25)31(26)34-29/h1-17H
InChIKeyZXVWXDACCKEKTN-UHFFFAOYSA-N
XLogP8.69
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 167085225
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 146354582
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274
3-dibenzofuran-4-yl-5-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]benzonitrile
CID 90393086
3-dibenzofuran-4-yl-5-[3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 90393083
7-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 142487650
6-[8-(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)dibenzofuran-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 142487676
4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
CID 164784995
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2cccc(-c3ccc4oc5c(ccc6c7ccccc7oc65)c4c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is ZXVWXDACCKEKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17NO2/c32-18-19-8-10-20(11-9-19)21-4-3-5-22(16-21)23-12-15-29-27(17-23)26-14-13-25-24-6-1-2-7-28(24)33-30(25)31(26)34-29/h1-17H.
What are the key properties of 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?
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 has a molecular weight of 435.48 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70847349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).