(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene

C41H33Cl2N3O3 — CID 46939437

IUPAC(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene
SMILESC[C@H](c1ccccc1)N1C/C(=C\c2ccccc2Cl)[C@]2(ON=C(c3ccccc3)O2)[C@]2(C1)ON=C(c1ccccc1)[C@H]2c1ccccc1Cl
InChIInChI=1S/C41H33Cl2N3O3/c1-28(29-15-5-2-6-16-29)46-26-33(25-32-21-11-13-23-35(32)42)41(47-39(45-49-41)31-19-9-4-10-20-31)40(27-46)37(34-22-12-14-24-36(34)43)38(44-48-40)30-17-7-3-8-18-30/h2-25,28,37H,26-27H2,1H3/b33-25+/t28-,37-,40-,41+/m1/s1
InChIKeyYWHZOTNOFNOSNV-HJTOWWCOSA-N
MW686.64 g/mol
LogP9.52
Rot. Bonds6

About (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene

(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene (PubChem CID 46939437) has the molecular formula C41H33Cl2N3O3 and a molecular weight of 686.64 g/mol. Its IUPAC name is (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene.

Molecular Properties

Compound Name(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene
PubChem CID46939437
Molecular FormulaC41H33Cl2N3O3
Molecular Weight686.64 g/mol
Exact Mass685.19
IUPAC Name(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene
SMILESC[C@H](c1ccccc1)N1C/C(=C\c2ccccc2Cl)[C@]2(ON=C(c3ccccc3)O2)[C@]2(C1)ON=C(c1ccccc1)[C@H]2c1ccccc1Cl
InChIInChI=1S/C41H33Cl2N3O3/c1-28(29-15-5-2-6-16-29)46-26-33(25-32-21-11-13-23-35(32)42)41(47-39(45-49-41)31-19-9-4-10-20-31)40(27-46)37(34-22-12-14-24-36(34)43)38(44-48-40)30-17-7-3-8-18-30/h2-25,28,37H,26-27H2,1H3/b33-25+/t28-,37-,40-,41+/m1/s1
InChIKeyYWHZOTNOFNOSNV-HJTOWWCOSA-N
XLogP9.52
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene?
The IUPAC name of (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene (CID 46939437) is (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene.
What is the SMILES notation for (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene?
The canonical SMILES for (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene is C[C@H](c1ccccc1)N1C/C(=C\c2ccccc2Cl)[C@]2(ON=C(c3ccccc3)O2)[C@]2(C1)ON=C(c1ccccc1)[C@H]2c1ccccc1Cl.
What is the InChIKey of (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene?
The InChIKey is YWHZOTNOFNOSNV-HJTOWWCOSA-N. The full InChI is InChI=1S/C41H33Cl2N3O3/c1-28(29-15-5-2-6-16-29)46-26-33(25-32-21-11-13-23-35(32)42)41(47-39(45-49-41)31-19-9-4-10-20-31)40(27-46)37(34-22-12-14-24-36(34)43)38(44-48-40)30-17-7-3-8-18-30/h2-25,28,37H,26-27H2,1H3/b33-25+/t28-,37-,40-,41+/m1/s1.
What are the key properties of (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene?
(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene has a molecular weight of 686.64 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene is sourced from PubChem (CID 46939437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).