1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile

C36H37N7Se — CID 45032080

IUPAC1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile
SMILESCc1ccc(N2CN=C3N(C2)C(=[Se])C2(C#N)CN(c4ccc(C)cc4)CC3(C#N)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C36H37N7Se/c1-27-8-12-30(13-9-27)41-23-34(21-37)32-39-25-42(31-14-10-28(2)11-15-31)26-43(32)33(44)35(22-38,24-41)36(34)16-18-40(19-17-36)20-29-6-4-3-5-7-29/h3-15H,16-20,23-26H2,1-2H3
InChIKeyYZMKGQTZNJJEBN-UHFFFAOYSA-N
MW646.70 g/mol
LogP4.87
Rot. Bonds4

About 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile

1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile (PubChem CID 45032080) has the molecular formula C36H37N7Se and a molecular weight of 646.70 g/mol. Its IUPAC name is 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile.

Molecular Properties

Compound Name1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile
PubChem CID45032080
Molecular FormulaC36H37N7Se
Molecular Weight646.70 g/mol
Exact Mass647.23
IUPAC Name1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile
SMILESCc1ccc(N2CN=C3N(C2)C(=[Se])C2(C#N)CN(c4ccc(C)cc4)CC3(C#N)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C36H37N7Se/c1-27-8-12-30(13-9-27)41-23-34(21-37)32-39-25-42(31-14-10-28(2)11-15-31)26-43(32)33(44)35(22-38,24-41)36(34)16-18-40(19-17-36)20-29-6-4-3-5-7-29/h3-15H,16-20,23-26H2,1-2H3
InChIKeyYZMKGQTZNJJEBN-UHFFFAOYSA-N
XLogP4.87
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile with MolForge

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Related Compounds

(1R,9S)-5,11-dibenzyl-8-sulfanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,1'-cyclopentane]-1,9-dicarbonitrile
CID 98367249
(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 124771248
(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98451544
4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 162049385
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-benzyl-3-methoxypyrrolidine-3-carbonitrile
CID 19382157
(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
CID 98073065
1-benzyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 10592641
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile?
The IUPAC name of 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile (CID 45032080) is 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile.
What is the SMILES notation for 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile?
The canonical SMILES for 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile is Cc1ccc(N2CN=C3N(C2)C(=[Se])C2(C#N)CN(c4ccc(C)cc4)CC3(C#N)C23CCN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile?
The InChIKey is YZMKGQTZNJJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7Se/c1-27-8-12-30(13-9-27)41-23-34(21-37)32-39-25-42(31-14-10-28(2)11-15-31)26-43(32)33(44)35(22-38,24-41)36(34)16-18-40(19-17-36)20-29-6-4-3-5-7-29/h3-15H,16-20,23-26H2,1-2H3.
What are the key properties of 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile?
1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile has a molecular weight of 646.70 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile is sourced from PubChem (CID 45032080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).