bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine

C80H90N10O4S — CID 158909042

IUPACbis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1
InChIInChI=1S/4C16H18N2O.C16H18N2S/c2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;3*1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h5*1-6H3
InChIKeyJGKGISIYJRKSSE-UHFFFAOYSA-N
MW1287.73 g/mol
LogP21.60
Rot. Bonds

About bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine

bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 158909042) has the molecular formula C80H90N10O4S and a molecular weight of 1287.73 g/mol. Its IUPAC name is bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID158909042
Molecular FormulaC80H90N10O4S
Molecular Weight1287.73 g/mol
Exact Mass1286.69
IUPAC Namebis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1
InChIInChI=1S/4C16H18N2O.C16H18N2S/c2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;3*1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h5*1-6H3
InChIKeyJGKGISIYJRKSSE-UHFFFAOYSA-N
XLogP21.60
TPSA181.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.73
LogP ≤ 521.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine (CID 158909042) is bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)oc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2oc3c(C)c(C)c(C)c(C)c3c2n1.
What is the InChIKey of bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JGKGISIYJRKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H18N2O.C16H18N2S/c2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;3*1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h5*1-6H3.
What are the key properties of bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine?
bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1287.73 g/mol, XLogP of 21.60, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,5,6,7,8-hexamethyl-[1]benzofuro[2,3-d]pyrimidine);bis(2,4,6,7,8,9-hexamethyl-[1]benzofuro[3,2-d]pyrimidine);2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 158909042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).