tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate

C35H27NO2 — CID 167285379

IUPACtert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate
SMILESCC(C)(C)OC(=O)n1c2cccc3c2c2c4c(cccc4ccc21)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C35H27NO2/c1-35(2,3)38-34(37)36-27-19-11-18-26-30(23-14-8-5-9-15-23)29(22-12-6-4-7-13-22)25-17-10-16-24-20-21-28(36)33(31(24)25)32(26)27/h4-21H,1-3H3
InChIKeyFGIZXMBILWIRGW-UHFFFAOYSA-N
MW493.61 g/mol
LogP9.05
Rot. Bonds2

About tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate

tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate (PubChem CID 167285379) has the molecular formula C35H27NO2 and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate
PubChem CID167285379
Molecular FormulaC35H27NO2
Molecular Weight493.61 g/mol
Exact Mass493.20
IUPAC Nametert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate
SMILESCC(C)(C)OC(=O)n1c2cccc3c2c2c4c(cccc4ccc21)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C35H27NO2/c1-35(2,3)38-34(37)36-27-19-11-18-26-30(23-14-8-5-9-15-23)29(22-12-6-4-7-13-22)25-17-10-16-24-20-21-28(36)33(31(24)25)32(26)27/h4-21H,1-3H3
InChIKeyFGIZXMBILWIRGW-UHFFFAOYSA-N
XLogP9.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate?
The IUPAC name of tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate (CID 167285379) is tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate.
What is the SMILES notation for tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate?
The canonical SMILES for tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate is CC(C)(C)OC(=O)n1c2cccc3c2c2c4c(cccc4ccc21)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate?
The InChIKey is FGIZXMBILWIRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO2/c1-35(2,3)38-34(37)36-27-19-11-18-26-30(23-14-8-5-9-15-23)29(22-12-6-4-7-13-22)25-17-10-16-24-20-21-28(36)33(31(24)25)32(26)27/h4-21H,1-3H3.
What are the key properties of tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate?
tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene-6-carboxylate is sourced from PubChem (CID 167285379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).