12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C30H38N4O2 — CID 3426013

IUPAC12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(CCCCCCCCCCC)O3
InChIInChI=1S/C30H38N4O2/c1-2-3-4-5-6-7-8-9-13-16-26-28(20-31,21-32)29(22-33)25-19-24(23-14-11-10-12-15-23)17-18-30(25,35-26)36-27(29)34/h10-12,14-15,24-26,34H,2-9,13,16-19H2,1H3/b34-27+
InChIKeyUFPMFUVTKLHSFW-DNGXXSEMSA-N
MW486.66 g/mol
LogP7.14
Rot. Bonds11

About 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3426013) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3426013
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(CCCCCCCCCCC)O3
InChIInChI=1S/C30H38N4O2/c1-2-3-4-5-6-7-8-9-13-16-26-28(20-31,21-32)29(22-33)25-19-24(23-14-11-10-12-15-23)17-18-30(25,35-26)36-27(29)34/h10-12,14-15,24-26,34H,2-9,13,16-19H2,1H3/b34-27+
InChIKeyUFPMFUVTKLHSFW-DNGXXSEMSA-N
XLogP7.14
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
12-imino-4-phenyl-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5154003
12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426465
9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630849
9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630845
(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
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927

Frequently Asked Questions

What is the IUPAC name of 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3426013) is 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(CCCCCCCCCCC)O3.
What is the InChIKey of 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is UFPMFUVTKLHSFW-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-2-3-4-5-6-7-8-9-13-16-26-28(20-31,21-32)29(22-33)25-19-24(23-14-11-10-12-15-23)17-18-30(25,35-26)36-27(29)34/h10-12,14-15,24-26,34H,2-9,13,16-19H2,1H3/b34-27+.
What are the key properties of 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 486.66 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).