3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile

C55H29NO4 — CID 70847322

IUPAC3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)c1
InChIInChI=1S/C55H29NO4/c56-30-31-25-36(32-17-21-34(22-18-32)50-52-42(38-9-1-5-13-46(38)57-52)28-43-39-10-2-6-14-47(39)58-53(43)50)27-37(26-31)33-19-23-35(24-20-33)51-54-44(40-11-3-7-15-48(40)59-54)29-45-41-12-4-8-16-49(41)60-55(45)51/h1-29H
InChIKeyKOPOJLUEROHIOP-UHFFFAOYSA-N
MW767.84 g/mol
LogP15.82
Rot. Bonds4

About 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile

3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile (PubChem CID 70847322) has the molecular formula C55H29NO4 and a molecular weight of 767.84 g/mol. Its IUPAC name is 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile
PubChem CID70847322
Molecular FormulaC55H29NO4
Molecular Weight767.84 g/mol
Exact Mass767.21
IUPAC Name3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)c1
InChIInChI=1S/C55H29NO4/c56-30-31-25-36(32-17-21-34(22-18-32)50-52-42(38-9-1-5-13-46(38)57-52)28-43-39-10-2-6-14-47(39)58-53(43)50)27-37(26-31)33-19-23-35(24-20-33)51-54-44(40-11-3-7-15-48(40)59-54)29-45-41-12-4-8-16-49(41)60-55(45)51/h1-29H
InChIKeyKOPOJLUEROHIOP-UHFFFAOYSA-N
XLogP15.82
TPSA76.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.84
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile with MolForge

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Related Compounds

3-[2,6-di(dibenzofuran-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354823
5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 146354582
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
12-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 88568798
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
3-(3-naphtho[1,2-b][1]benzofuran-5-ylphenyl)benzonitrile
CID 70847305
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
3-[4-(3-cyano-5-dibenzofuran-4-ylphenyl)phenyl]-5-dibenzofuran-4-ylbenzonitrile;5-[3-(3-cyano-4-dibenzofuran-4-ylphenyl)phenyl]-2-dibenzofuran-4-ylbenzonitrile;3-[3-(3-cyano-5-dibenzofuran-4-ylphenyl)-5-phenylphenyl]-5-dibenzofuran-4-ylbenzonitrile;3-[3-(3-cyano-5-dibenzofuran-4-ylphenyl)-5-(3-phenylphenyl)phenyl]-5-dibenzofuran-4-ylbenzonitrile;3-[3-(3-cyano-5-dibenzofuran-4-ylphenyl)-5-(4-phenylphenyl)phenyl]-5-dibenzofuran-4-ylbenzonitrile;3-dibenzofuran-4-yl-5-[4-(3-dibenzofuran-4-ylphenyl)phenyl]benzonitrile;3-dibenzofuran-4-yl-5-[4-(4-dibenzofuran-4-ylphenyl)phenyl]benzonitrile;3-dibenzofuran-4-yl-5-[3-(3-dibenzofuran-4-ylphenyl)-5-phenylphenyl]benzonitrile
CID 159814900
3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354479
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile (CID 70847322) is 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)cc(-c2ccc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)cc2)c1.
What is the InChIKey of 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile?
The InChIKey is KOPOJLUEROHIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29NO4/c56-30-31-25-36(32-17-21-34(22-18-32)50-52-42(38-9-1-5-13-46(38)57-52)28-43-39-10-2-6-14-47(39)58-53(43)50)27-37(26-31)33-19-23-35(24-20-33)51-54-44(40-11-3-7-15-48(40)59-54)29-45-41-12-4-8-16-49(41)60-55(45)51/h1-29H.
What are the key properties of 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile?
3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile has a molecular weight of 767.84 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 70847322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).