4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)

C149H91N9S8 — CID 158782401

IUPAC4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)
SMILESc1cc(-c2ccc(-c3cc(-c4cc5ccc6c(ccc7ccsc76)c5s4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)ccn1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H24N4S2.C37H23NS2.2C36H22N2S2/c1-5-29(6-2-25(1)27-13-18-41-19-14-27)35-24-36(44-40(43-35)31-7-3-26(4-8-31)28-15-20-42-21-16-28)37-23-32-10-12-33-34(39(32)46-37)11-9-30-17-22-45-38(30)33;1-3-7-25(8-4-1)33-21-30(22-34(38-33)26-9-5-2-6-10-26)24-11-13-27(14-12-24)35-23-29-16-18-31-32(37(29)40-35)17-15-28-19-20-39-36(28)31;2*1-3-7-23(8-4-1)31-22-32(38-36(37-31)27-9-5-2-6-10-27)24-11-13-25(14-12-24)33-21-28-16-18-29-30(35(28)40-33)17-15-26-19-20-39-34(26)29/h1-24H;1-23H;2*1-22H
InChIKeyIRFYEVQCYUTYSG-UHFFFAOYSA-N
MW2263.97 g/mol
LogP43.97
Rot. Bonds17

About 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)

4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) (PubChem CID 158782401) has the molecular formula C149H91N9S8 and a molecular weight of 2263.97 g/mol. Its IUPAC name is 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine).

Molecular Properties

Compound Name4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)
PubChem CID158782401
Molecular FormulaC149H91N9S8
Molecular Weight2263.97 g/mol
Exact Mass2261.52
IUPAC Name4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)
SMILESc1cc(-c2ccc(-c3cc(-c4cc5ccc6c(ccc7ccsc76)c5s4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)ccn1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H24N4S2.C37H23NS2.2C36H22N2S2/c1-5-29(6-2-25(1)27-13-18-41-19-14-27)35-24-36(44-40(43-35)31-7-3-26(4-8-31)28-15-20-42-21-16-28)37-23-32-10-12-33-34(39(32)46-37)11-9-30-17-22-45-38(30)33;1-3-7-25(8-4-1)33-21-30(22-34(38-33)26-9-5-2-6-10-26)24-11-13-27(14-12-24)35-23-29-16-18-31-32(37(29)40-35)17-15-28-19-20-39-36(28)31;2*1-3-7-23(8-4-1)31-22-32(38-36(37-31)27-9-5-2-6-10-27)24-11-13-25(14-12-24)33-21-28-16-18-29-30(35(28)40-33)17-15-26-19-20-39-34(26)29/h1-24H;1-23H;2*1-22H
InChIKeyIRFYEVQCYUTYSG-UHFFFAOYSA-N
XLogP43.97
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002263.97
LogP ≤ 543.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) with MolForge

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Related Compounds

6-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118229475
2-phenyl-6-[6-pyridin-4-yl-4-(4-pyridin-4-ylphenyl)-2-pyridinyl]thieno[3,2-c]carbazole;2-phenyl-6-[2-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]thieno[3,2-c]carbazole;2-phenyl-6-[4-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]thieno[3,2-c]carbazole
CID 160528946
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
2-phenyl-6-[4-[6-pyridin-4-yl-4-(4-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]thieno[3,2-c]carbazole
CID 118228059
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2,4-diphenyl-6-[3-[3-[6-phenyl-4-(3-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]phenyl]-1,3,5-triazine
CID 175141868
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051
4-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]-2,6-diphenylpyridine;2-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]-4,6-diphenylpyrimidine;2-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine;2,6-diphenyl-4-[3-phenyl-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]pyridine;4,6-diphenyl-2-[3-phenyl-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;4-[3-[3-phenyl-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylphenyl]pyridine
CID 160785315

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)?
The IUPAC name of 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) (CID 158782401) is 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine).
What is the SMILES notation for 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)?
The canonical SMILES for 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) is c1cc(-c2ccc(-c3cc(-c4cc5ccc6c(ccc7ccsc76)c5s4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)ccn1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5ccc6c(ccc7ccsc76)c5s4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)?
The InChIKey is IRFYEVQCYUTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S2.C37H23NS2.2C36H22N2S2/c1-5-29(6-2-25(1)27-13-18-41-19-14-27)35-24-36(44-40(43-35)31-7-3-26(4-8-31)28-15-20-42-21-16-28)37-23-32-10-12-33-34(39(32)46-37)11-9-30-17-22-45-38(30)33;1-3-7-25(8-4-1)33-21-30(22-34(38-33)26-9-5-2-6-10-26)24-11-13-27(14-12-24)35-23-29-16-18-31-32(37(29)40-35)17-15-28-19-20-39-36(28)31;2*1-3-7-23(8-4-1)31-22-32(38-36(37-31)27-9-5-2-6-10-27)24-11-13-25(14-12-24)33-21-28-16-18-29-30(35(28)40-33)17-15-26-19-20-39-34(26)29/h1-24H;1-23H;2*1-22H.
What are the key properties of 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)?
4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) has a molecular weight of 2263.97 g/mol, XLogP of 43.97, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine) is sourced from PubChem (CID 158782401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).