15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile

C28H22N2O4 — CID 170201089

IUPAC15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile
SMILESN#Cc1c(O)c(O)c(C#N)c2oc3ccc4c(c3c3c5c(ccc3oc12)CCCC5)CCCC4
InChIInChI=1S/C28H22N2O4/c29-13-19-25(31)26(32)20(14-30)28-27(19)33-21-11-9-15-5-1-3-7-17(15)23(21)24-18-8-4-2-6-16(18)10-12-22(24)34-28/h9-12,31-32H,1-8H2
InChIKeyPCNARSMHFUNZPG-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.37
Rot. Bonds

About 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile

15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile (PubChem CID 170201089) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile.

Molecular Properties

Compound Name15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile
PubChem CID170201089
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile
SMILESN#Cc1c(O)c(O)c(C#N)c2oc3ccc4c(c3c3c5c(ccc3oc12)CCCC5)CCCC4
InChIInChI=1S/C28H22N2O4/c29-13-19-25(31)26(32)20(14-30)28-27(19)33-21-11-9-15-5-1-3-7-17(15)23(21)24-18-8-4-2-6-16(18)10-12-22(24)34-28/h9-12,31-32H,1-8H2
InChIKeyPCNARSMHFUNZPG-UHFFFAOYSA-N
XLogP6.37
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile?
The IUPAC name of 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile (CID 170201089) is 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile.
What is the SMILES notation for 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile?
The canonical SMILES for 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile is N#Cc1c(O)c(O)c(C#N)c2oc3ccc4c(c3c3c5c(ccc3oc12)CCCC5)CCCC4.
What is the InChIKey of 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile?
The InChIKey is PCNARSMHFUNZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c29-13-19-25(31)26(32)20(14-30)28-27(19)33-21-11-9-15-5-1-3-7-17(15)23(21)24-18-8-4-2-6-16(18)10-12-22(24)34-28/h9-12,31-32H,1-8H2.
What are the key properties of 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile?
15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile has a molecular weight of 450.49 g/mol, XLogP of 6.37, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dihydroxy-12,19-dioxahexacyclo[18.8.0.02,11.03,8.013,18.023,28]octacosa-1(20),2(11),3(8),9,13(18),14,16,21,23(28)-nonaene-14,17-dicarbonitrile is sourced from PubChem (CID 170201089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).