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

C86H102N10S3 — CID 158694265

IUPAC2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)
SMILESCc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1
InChIInChI=1S/2C19H24N2.3C16H18N2S/c2*1-9-10(2)12(4)17-15(11(9)3)16-13(5)20-14(6)21-18(16)19(17,7)8;2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h2*1-8H3;3*1-6H3
InChIKeyIGSVBSIWESNJEV-UHFFFAOYSA-N
MW1372.03 g/mol
LogP23.35
Rot. Bonds

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

2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine) (PubChem CID 158694265) has the molecular formula C86H102N10S3 and a molecular weight of 1372.03 g/mol. Its IUPAC name is 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine).

Molecular Properties

Compound Name2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)
PubChem CID158694265
Molecular FormulaC86H102N10S3
Molecular Weight1372.03 g/mol
Exact Mass1370.75
IUPAC Name2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)
SMILESCc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1
InChIInChI=1S/2C19H24N2.3C16H18N2S/c2*1-9-10(2)12(4)17-15(11(9)3)16-13(5)20-14(6)21-18(16)19(17,7)8;2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h2*1-8H3;3*1-6H3
InChIKeyIGSVBSIWESNJEV-UHFFFAOYSA-N
XLogP23.35
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.03
LogP ≤ 523.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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
tetrakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159228975
hexakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159474049
1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene
CID 59348400
1,2,3,4,5,6-hexamethylbenzene;methane;bis(1,2,3,4,5,6,7,8-octamethylnaphthalene);1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;tris(2,3,4,5,6-pentamethylpyridine);2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)pyridine;bis(2,4,5,6-tetramethylpyrimidine)
CID 158125527
2,4,5-trimethyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24671777
1,2,3,4,5,6,7,8-octamethylnaphthalene;2,4,5,6-tetramethylpyrimidine
CID 91135840
(7Z)-2,4-dimethyl-6-methylidene-7-prop-2-enylidenethieno[3,2-d]pyrimidine;ethane
CID 142519299
N-ethyl-N,2,4,5-tetramethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 134063367
6-chloro-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 10378096
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
N-[(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methyl]oxan-4-amine
CID 47052614

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)?
The IUPAC name of 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine) (CID 158694265) is 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine).
What is the SMILES notation for 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)?
The canonical SMILES for 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine) is Cc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)C(C)(C)c1c(C)c(C)c(C)c(C)c1-2.Cc1nc(C)c2c(n1)sc1c(C)c(C)c(C)c(C)c12.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1.Cc1nc(C)c2sc3c(C)c(C)c(C)c(C)c3c2n1.
What is the InChIKey of 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)?
The InChIKey is IGSVBSIWESNJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N2.3C16H18N2S/c2*1-9-10(2)12(4)17-15(11(9)3)16-13(5)20-14(6)21-18(16)19(17,7)8;2*1-7-8(2)10(4)15-13(9(7)3)14-16(19-15)11(5)17-12(6)18-14;1-7-8(2)10(4)15-13(9(7)3)14-11(5)17-12(6)18-16(14)19-15/h2*1-8H3;3*1-6H3.
What are the key properties of 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine)?
2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine) has a molecular weight of 1372.03 g/mol, XLogP of 23.35, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6,7,8-hexamethyl-[1]benzothiolo[2,3-d]pyrimidine;bis(2,4,6,7,8,9-hexamethyl-[1]benzothiolo[3,2-d]pyrimidine);bis(2,4,5,6,7,8,9,9-octamethylindeno[2,1-d]pyrimidine) is sourced from PubChem (CID 158694265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).