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

C50H30N4S2 — CID 122489620

IUPAC2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc5sc6ccccc6c45)c3)cc(-c3nc(-c4ccccc4)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C50H30N4S2/c1-4-15-31(16-5-1)36-28-37(30-38(29-36)46-44-40-24-11-13-26-42(40)56-50(44)54-48(52-46)33-19-8-3-9-20-33)34-21-14-22-35(27-34)45-43-39-23-10-12-25-41(39)55-49(43)53-47(51-45)32-17-6-2-7-18-32/h1-30H
InChIKeyYTGROOPODDAHOD-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.00
Rot. Bonds6

About 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

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 (PubChem CID 122489620) has the molecular formula C50H30N4S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122489620
Molecular FormulaC50H30N4S2
Molecular Weight750.95 g/mol
Exact Mass750.19
IUPAC Name2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc5sc6ccccc6c45)c3)cc(-c3nc(-c4ccccc4)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C50H30N4S2/c1-4-15-31(16-5-1)36-28-37(30-38(29-36)46-44-40-24-11-13-26-42(40)56-50(44)54-48(52-46)33-19-8-3-9-20-33)34-21-14-22-35(27-34)45-43-39-23-10-12-25-41(39)55-49(43)53-47(51-45)32-17-6-2-7-18-32/h1-30H
InChIKeyYTGROOPODDAHOD-UHFFFAOYSA-N
XLogP14.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
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-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
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-phenyl-4-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;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;2-phenyl-4-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 157189714
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 161425869
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
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210705
4-[4-(3,5-diphenylphenyl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(3-phenylphenyl)-4-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 160990529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc5sc6ccccc6c45)c3)cc(-c3nc(-c4ccccc4)nc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is YTGROOPODDAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S2/c1-4-15-31(16-5-1)36-28-37(30-38(29-36)46-44-40-24-11-13-26-42(40)56-50(44)54-48(52-46)33-19-8-3-9-20-33)34-21-14-22-35(27-34)45-43-39-23-10-12-25-41(39)55-49(43)53-47(51-45)32-17-6-2-7-18-32/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 750.95 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122489620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).