15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C26H30N4O2 — CID 3408373

IUPAC15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(Cc1ccccc1)O3
InChIInChI=1S/C26H30N4O2/c27-17-24(18-28)22(16-20-12-8-7-9-13-20)31-26-15-11-6-4-2-1-3-5-10-14-21(26)25(24,19-29)23(30)32-26/h7-9,12-13,21-22,30H,1-6,10-11,14-16H2/b30-23+
InChIKeyPHHXTTAXWHKXIB-JJKYIXSRSA-N
MW430.55 g/mol
LogP5.41
Rot. Bonds2

About 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3408373) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

Compound Name15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
PubChem CID3408373
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(Cc1ccccc1)O3
InChIInChI=1S/C26H30N4O2/c27-17-24(18-28)22(16-20-12-8-7-9-13-20)31-26-15-11-6-4-2-1-3-5-10-14-21(26)25(24,19-29)23(30)32-26/h7-9,12-13,21-22,30H,1-6,10-11,14-16H2/b30-23+
InChIKeyPHHXTTAXWHKXIB-JJKYIXSRSA-N
XLogP5.41
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile with MolForge

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Related Compounds

(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98396204
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
10-ethenyl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400625
15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411185
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
13-imino-10-thiophen-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403808
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286

Frequently Asked Questions

What is the IUPAC name of 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The IUPAC name of 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3408373) is 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.
What is the SMILES notation for 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The canonical SMILES for 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(Cc1ccccc1)O3.
What is the InChIKey of 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The InChIKey is PHHXTTAXWHKXIB-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H30N4O2/c27-17-24(18-28)22(16-20-12-8-7-9-13-20)31-26-15-11-6-4-2-1-3-5-10-14-21(26)25(24,19-29)23(30)32-26/h7-9,12-13,21-22,30H,1-6,10-11,14-16H2/b30-23+.
What are the key properties of 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 430.55 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3408373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).