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

C29H28N4O2 — CID 3424759

IUPAC4-tert-butyl-12-imino-9-(4-phenylphenyl)-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(c1ccc(-c2ccccc2)cc1)O3
InChIInChI=1S/C29H28N4O2/c1-26(2,3)22-13-14-29-23(15-22)28(18-32,25(33)35-29)27(16-30,17-31)24(34-29)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,22-24,33H,13-15H2,1-3H3/b33-25+
InChIKeyJQLNDDSXKJTDQI-INKHBPHZSA-N
MW464.57 g/mol
LogP6.13
Rot. Bonds2

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

4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3424759) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3424759
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name4-tert-butyl-12-imino-9-(4-phenylphenyl)-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(c1ccc(-c2ccccc2)cc1)O3
InChIInChI=1S/C29H28N4O2/c1-26(2,3)22-13-14-29-23(15-22)28(18-32,25(33)35-29)27(16-30,17-31)24(34-29)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,22-24,33H,13-15H2,1-3H3/b33-25+
InChIKeyJQLNDDSXKJTDQI-INKHBPHZSA-N
XLogP6.13
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.13
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

(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
4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
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-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426465
4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424430
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
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-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413027
12-imino-4-methyl-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414246
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
4-ethyl-12-imino-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417113

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3424759) is 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 4-tert-butyl-12-imino-9-(4-phenylphenyl)-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(c1ccc(-c2ccccc2)cc1)O3.
What is the InChIKey of 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is JQLNDDSXKJTDQI-INKHBPHZSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-26(2,3)22-13-14-29-23(15-22)28(18-32,25(33)35-29)27(16-30,17-31)24(34-29)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,22-24,33H,13-15H2,1-3H3/b33-25+.
What are the key properties of 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 464.57 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3424759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).