6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

C31H30N2O2 — CID 142316254

IUPAC6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(O)cc1CC3
InChIInChI=1S/C31H30N2O2/c1-2-3-4-5-6-15-35-23-10-14-25-21(17-23)8-12-27-29(19-33)28(18-32)26-11-7-20-16-22(34)9-13-24(20)30(26)31(25)27/h9-10,13-14,16-17,34H,2-8,11-12,15H2,1H3
InChIKeyBFTOSJUHCGLYPV-UHFFFAOYSA-N
MW462.59 g/mol
LogP7.02
Rot. Bonds7

About 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (PubChem CID 142316254) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
PubChem CID142316254
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(O)cc1CC3
InChIInChI=1S/C31H30N2O2/c1-2-3-4-5-6-15-35-23-10-14-25-21(17-23)8-12-27-29(19-33)28(18-32)26-11-7-20-16-22(34)9-13-24(20)30(26)31(25)27/h9-10,13-14,16-17,34H,2-8,11-12,15H2,1H3
InChIKeyBFTOSJUHCGLYPV-UHFFFAOYSA-N
XLogP7.02
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile with MolForge

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Related Compounds

6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 142316272
6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid
CID 134400540
6,19-diethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400793
6,19-bis(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400794
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
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
CID 140993233

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The IUPAC name of 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (CID 142316254) is 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.
What is the SMILES notation for 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The canonical SMILES for 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is CCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(O)cc1CC3.
What is the InChIKey of 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The InChIKey is BFTOSJUHCGLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-2-3-4-5-6-15-35-23-10-14-25-21(17-23)8-12-27-29(19-33)28(18-32)26-11-7-20-16-22(34)9-13-24(20)30(26)31(25)27/h9-10,13-14,16-17,34H,2-8,11-12,15H2,1H3.
What are the key properties of 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile has a molecular weight of 462.59 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is sourced from PubChem (CID 142316254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).