6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile

C24H12N2O2 — CID 142316288

IUPAC6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc3cc(O)ccc3c2c2c1ccc1cc(O)ccc12
InChIInChI=1S/C24H12N2O2/c25-11-21-19-5-1-13-9-15(27)3-7-17(13)23(19)24-18-8-4-16(28)10-14(18)2-6-20(24)22(21)12-26/h1-10,27-28H
InChIKeyRFBUIZPSBPGEOF-UHFFFAOYSA-N
MW360.37 g/mol
LogP5.45
Rot. Bonds

About 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile

6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile (PubChem CID 142316288) has the molecular formula C24H12N2O2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile
PubChem CID142316288
Molecular FormulaC24H12N2O2
Molecular Weight360.37 g/mol
Exact Mass360.09
IUPAC Name6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc3cc(O)ccc3c2c2c1ccc1cc(O)ccc12
InChIInChI=1S/C24H12N2O2/c25-11-21-19-5-1-13-9-15(27)3-7-17(13)23(19)24-18-8-4-16(28)10-14(18)2-6-20(24)22(21)12-26/h1-10,27-28H
InChIKeyRFBUIZPSBPGEOF-UHFFFAOYSA-N
XLogP5.45
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile?
The IUPAC name of 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile (CID 142316288) is 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile.
What is the SMILES notation for 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile?
The canonical SMILES for 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile is N#Cc1c(C#N)c2ccc3cc(O)ccc3c2c2c1ccc1cc(O)ccc12.
What is the InChIKey of 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile?
The InChIKey is RFBUIZPSBPGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O2/c25-11-21-19-5-1-13-9-15(27)3-7-17(13)23(19)24-18-8-4-16(28)10-14(18)2-6-20(24)22(21)12-26/h1-10,27-28H.
What are the key properties of 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile?
6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile has a molecular weight of 360.37 g/mol, XLogP of 5.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-dihydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile is sourced from PubChem (CID 142316288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).