tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate

C41H33NO2 — CID 102110847

IUPACtert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(-c3ccc4ccccc4c3)cc2)ccc1-c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C41H33NO2/c1-41(2,3)44-40(43)42-38(32-18-12-30(13-19-32)36-22-16-28-8-4-6-10-34(28)26-36)24-25-39(42)33-20-14-31(15-21-33)37-23-17-29-9-5-7-11-35(29)27-37/h4-27H,1-3H3
InChIKeyFMOAEMQLJNRWBZ-UHFFFAOYSA-N
MW571.72 g/mol
LogP11.25
Rot. Bonds4

About tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate

tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate (PubChem CID 102110847) has the molecular formula C41H33NO2 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
PubChem CID102110847
Molecular FormulaC41H33NO2
Molecular Weight571.72 g/mol
Exact Mass571.25
IUPAC Nametert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(-c3ccc4ccccc4c3)cc2)ccc1-c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C41H33NO2/c1-41(2,3)44-40(43)42-38(32-18-12-30(13-19-32)36-22-16-28-8-4-6-10-34(28)26-36)24-25-39(42)33-20-14-31(15-21-33)37-23-17-29-9-5-7-11-35(29)27-37/h4-27H,1-3H3
InChIKeyFMOAEMQLJNRWBZ-UHFFFAOYSA-N
XLogP11.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate (CID 102110847) is tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(-c3ccc4ccccc4c3)cc2)ccc1-c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate?
The InChIKey is FMOAEMQLJNRWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO2/c1-41(2,3)44-40(43)42-38(32-18-12-30(13-19-32)36-22-16-28-8-4-6-10-34(28)26-36)24-25-39(42)33-20-14-31(15-21-33)37-23-17-29-9-5-7-11-35(29)27-37/h4-27H,1-3H3.
What are the key properties of tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate?
tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 102110847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).