4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C23H23ClN4O2 — CID 3423406

IUPAC4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3
InChIInChI=1S/C23H23ClN4O2/c1-20(2,3)15-7-8-23-17(10-15)22(13-27,19(28)30-23)21(11-25,12-26)18(29-23)14-5-4-6-16(24)9-14/h4-6,9,15,17-18,28H,7-8,10H2,1-3H3/b28-19+
InChIKeyAJAULJBUSXAMOC-TURZUDJPSA-N
MW422.92 g/mol
LogP5.12
Rot. Bonds1

About 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3423406) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3423406
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3
InChIInChI=1S/C23H23ClN4O2/c1-20(2,3)15-7-8-23-17(10-15)22(13-27,19(28)30-23)21(11-25,12-26)18(29-23)14-5-4-6-16(24)9-14/h4-6,9,15,17-18,28H,7-8,10H2,1-3H3/b28-19+
InChIKeyAJAULJBUSXAMOC-TURZUDJPSA-N
XLogP5.12
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.12
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'}

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Related Compounds

9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424430
4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424759
9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424765
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414244
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404924
18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3409504
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3423406) is 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3.
What is the InChIKey of 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is AJAULJBUSXAMOC-TURZUDJPSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-20(2,3)15-7-8-23-17(10-15)22(13-27,19(28)30-23)21(11-25,12-26)18(29-23)14-5-4-6-16(24)9-14/h4-6,9,15,17-18,28H,7-8,10H2,1-3H3/b28-19+.
What are the key properties of 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 422.92 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3423406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).