6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile

C30H26N2O2 — CID 134400774

IUPAC6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCc1ccccc1-3)-c1ccc(OCCCCCC=O)cc1CC2
InChIInChI=1S/C30H26N2O2/c31-18-27-25-12-9-20-7-3-4-8-23(20)29(25)30-24-14-11-22(34-16-6-2-1-5-15-33)17-21(24)10-13-26(30)28(27)19-32/h3-4,7-8,11,14-15,17H,1-2,5-6,9-10,12-13,16H2
InChIKeyUSZSDNYMWREYKL-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.10
Rot. Bonds7

About 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile

6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile (PubChem CID 134400774) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile
PubChem CID134400774
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCc1ccccc1-3)-c1ccc(OCCCCCC=O)cc1CC2
InChIInChI=1S/C30H26N2O2/c31-18-27-25-12-9-20-7-3-4-8-23(20)29(25)30-24-14-11-22(34-16-6-2-1-5-15-33)17-21(24)10-13-26(30)28(27)19-32/h3-4,7-8,11,14-15,17H,1-2,5-6,9-10,12-13,16H2
InChIKeyUSZSDNYMWREYKL-UHFFFAOYSA-N
XLogP6.10
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile?
The IUPAC name of 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile (CID 134400774) is 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile.
What is the SMILES notation for 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile?
The canonical SMILES for 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile is N#Cc1c(C#N)c2c(c3c1CCc1ccccc1-3)-c1ccc(OCCCCCC=O)cc1CC2.
What is the InChIKey of 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile?
The InChIKey is USZSDNYMWREYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c31-18-27-25-12-9-20-7-3-4-8-23(20)29(25)30-24-14-11-22(34-16-6-2-1-5-15-33)17-21(24)10-13-26(30)28(27)19-32/h3-4,7-8,11,14-15,17H,1-2,5-6,9-10,12-13,16H2.
What are the key properties of 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile?
6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile has a molecular weight of 446.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile is sourced from PubChem (CID 134400774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).