6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile

C23H11NO2 — CID 58411611

IUPAC6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile
SMILESN#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1
InChIInChI=1S/C23H11NO2/c24-12-13-11-21-19-4-2-14-15(17(19)6-8-23(21)26-13)1-3-18-16(14)5-7-22-20(18)9-10-25-22/h1-11H
InChIKeySQPIWXITQFBDHU-UHFFFAOYSA-N
MW333.35 g/mol
LogP6.51
Rot. Bonds

About 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile

6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile (PubChem CID 58411611) has the molecular formula C23H11NO2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile.

Molecular Properties

Compound Name6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile
PubChem CID58411611
Molecular FormulaC23H11NO2
Molecular Weight333.35 g/mol
Exact Mass333.08
IUPAC Name6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile
SMILESN#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1
InChIInChI=1S/C23H11NO2/c24-12-13-11-21-19-4-2-14-15(17(19)6-8-23(21)26-13)1-3-18-16(14)5-7-22-20(18)9-10-25-22/h1-11H
InChIKeySQPIWXITQFBDHU-UHFFFAOYSA-N
XLogP6.51
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile with MolForge

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Related Compounds

7-(3-methylbut-1-ynyl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 143948911
7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
4-fluoro-1-benzofuran-5-carbonitrile
CID 117276103
7-bromofuro[2,3-c]quinoline-2-carbonitrile
CID 172599368
4-bromo-6-chloro-1-benzofuran-2-carbonitrile
CID 118006086
8-fluorobenzo[e][1]benzofuran
CID 101247142
furo[3,2-e][1]benzofuran-2,7-diol
CID 69037030
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
8-methyldibenzofuran-2-carbonitrile
CID 118232593
benzo[e][1]benzofuran-5-carbaldehyde
CID 150213742
8-fluorodibenzofuran-2-carbonitrile
CID 153329356
5-propyl-1-benzofuran-2-carbonitrile
CID 62550129

Frequently Asked Questions

What is the IUPAC name of 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile?
The IUPAC name of 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile (CID 58411611) is 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile.
What is the SMILES notation for 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile?
The canonical SMILES for 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile is N#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1.
What is the InChIKey of 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile?
The InChIKey is SQPIWXITQFBDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11NO2/c24-12-13-11-21-19-4-2-14-15(17(19)6-8-23(21)26-13)1-3-18-16(14)5-7-22-20(18)9-10-25-22/h1-11H.
What are the key properties of 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile?
6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile has a molecular weight of 333.35 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene-7-carbonitrile is sourced from PubChem (CID 58411611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).