2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C44H26N4S2 — CID 122489939

IUPAC2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccc3-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C44H26N4S2/c1-3-15-27(16-4-1)39-37-33-23-11-13-25-35(33)49-43(37)48-42(45-39)32-22-10-8-20-30(32)29-19-7-9-21-31(29)40-38-34-24-12-14-26-36(34)50-44(38)47-41(46-40)28-17-5-2-6-18-28/h1-26H
InChIKeyJMASHWFXFFPSDX-UHFFFAOYSA-N
MW674.85 g/mol
LogP12.34
Rot. Bonds5

About 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489939) has the molecular formula C44H26N4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122489939
Molecular FormulaC44H26N4S2
Molecular Weight674.85 g/mol
Exact Mass674.16
IUPAC Name2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccc3-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C44H26N4S2/c1-3-15-27(16-4-1)39-37-33-23-11-13-25-35(33)49-43(37)48-42(45-39)32-22-10-8-20-30(32)29-19-7-9-21-31(29)40-38-34-24-12-14-26-36(34)50-44(38)47-41(46-40)28-17-5-2-6-18-28/h1-26H
InChIKeyJMASHWFXFFPSDX-UHFFFAOYSA-N
XLogP12.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-2-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489942
4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489954
2-(4-phenylphenyl)-4-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 159508694
2-(3-phenylphenyl)-4-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489964
4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489969
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 126621565
2,4-bis(2-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-1-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-2-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 163435286
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122489939) is 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccccc3-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JMASHWFXFFPSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S2/c1-3-15-27(16-4-1)39-37-33-23-11-13-25-35(33)49-43(37)48-42(45-39)32-22-10-8-20-30(32)29-19-7-9-21-31(29)40-38-34-24-12-14-26-36(34)50-44(38)47-41(46-40)28-17-5-2-6-18-28/h1-26H.
What are the key properties of 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 674.85 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).