10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane

C28H30Cl3N3O4 — CID 142769984

IUPAC10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
SMILESClc1cccc(N2COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)CN(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C28H30Cl3N3O4/c29-22-7-4-10-25(15-22)32-18-33(26-11-5-8-23(30)16-26)20-35-37-28(13-2-1-3-14-28)38-36-21-34(19-32)27-12-6-9-24(31)17-27/h4-12,15-17H,1-3,13-14,18-21H2
InChIKeyZFWADXIDCVJSMW-UHFFFAOYSA-N
MW578.92 g/mol
LogP7.87
Rot. Bonds3

About 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane

10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane (PubChem CID 142769984) has the molecular formula C28H30Cl3N3O4 and a molecular weight of 578.92 g/mol. Its IUPAC name is 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane.

Molecular Properties

Compound Name10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
PubChem CID142769984
Molecular FormulaC28H30Cl3N3O4
Molecular Weight578.92 g/mol
Exact Mass577.13
IUPAC Name10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane
SMILESClc1cccc(N2COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)CN(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C28H30Cl3N3O4/c29-22-7-4-10-25(15-22)32-18-33(26-11-5-8-23(30)16-26)20-35-37-28(13-2-1-3-14-28)38-36-21-34(19-32)27-12-6-9-24(31)17-27/h4-12,15-17H,1-3,13-14,18-21H2
InChIKeyZFWADXIDCVJSMW-UHFFFAOYSA-N
XLogP7.87
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The IUPAC name of 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane (CID 142769984) is 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane.
What is the SMILES notation for 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The canonical SMILES for 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane is Clc1cccc(N2COOC3(CCCCC3)OOCN(c3cccc(Cl)c3)CN(c3cccc(Cl)c3)C2)c1.
What is the InChIKey of 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
The InChIKey is ZFWADXIDCVJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4/c29-22-7-4-10-25(15-22)32-18-33(26-11-5-8-23(30)16-26)20-35-37-28(13-2-1-3-14-28)38-36-21-34(19-32)27-12-6-9-24(31)17-27/h4-12,15-17H,1-3,13-14,18-21H2.
What are the key properties of 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane?
10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane has a molecular weight of 578.92 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,14-tris(3-chlorophenyl)-7,8,16,17-tetraoxa-10,12,14-triazaspiro[5.11]heptadecane is sourced from PubChem (CID 142769984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).