5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole

C29H31NO — CID 4692925

IUPAC5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole
SMILESCC(C)(C)C1=CC(=C2C=C(c3ccccc3)C(c3ccccc3)=N2)C=C(C(C)(C)C)O1
InChIInChI=1S/C29H31NO/c1-28(2,3)25-17-22(18-26(31-25)29(4,5)6)24-19-23(20-13-9-7-10-14-20)27(30-24)21-15-11-8-12-16-21/h7-19H,1-6H3
InChIKeyWKCQFKXGSCPSJJ-UHFFFAOYSA-N
MW409.57 g/mol
LogP7.72
Rot. Bonds2

About 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole

5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole (PubChem CID 4692925) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole.

Molecular Properties

Compound Name5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole
PubChem CID4692925
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole
SMILESCC(C)(C)C1=CC(=C2C=C(c3ccccc3)C(c3ccccc3)=N2)C=C(C(C)(C)C)O1
InChIInChI=1S/C29H31NO/c1-28(2,3)25-17-22(18-26(31-25)29(4,5)6)24-19-23(20-13-9-7-10-14-20)27(30-24)21-15-11-8-12-16-21/h7-19H,1-6H3
InChIKeyWKCQFKXGSCPSJJ-UHFFFAOYSA-N
XLogP7.72
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole?
The IUPAC name of 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole (CID 4692925) is 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole.
What is the SMILES notation for 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole?
The canonical SMILES for 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole is CC(C)(C)C1=CC(=C2C=C(c3ccccc3)C(c3ccccc3)=N2)C=C(C(C)(C)C)O1.
What is the InChIKey of 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole?
The InChIKey is WKCQFKXGSCPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-28(2,3)25-17-22(18-26(31-25)29(4,5)6)24-19-23(20-13-9-7-10-14-20)27(30-24)21-15-11-8-12-16-21/h7-19H,1-6H3.
What are the key properties of 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole?
5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole has a molecular weight of 409.57 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-ditert-butylpyran-4-ylidene)-2,3-diphenylpyrrole is sourced from PubChem (CID 4692925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).