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

C50H30N4S2 — CID 122489663

IUPAC2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)nc5sc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C50H30N4S2/c1-3-14-31(15-4-1)33-18-11-19-34(28-33)35-20-12-21-36(29-35)46-44-40-25-8-10-27-42(40)56-50(44)54-48(52-46)38-23-13-22-37(30-38)47-51-45(32-16-5-2-6-17-32)43-39-24-7-9-26-41(39)55-49(43)53-47/h1-30H
InChIKeyRFKHZJXXOAXBEB-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.00
Rot. Bonds6

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

2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489663) has the molecular formula C50H30N4S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122489663
Molecular FormulaC50H30N4S2
Molecular Weight750.95 g/mol
Exact Mass750.19
IUPAC Name2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)nc5sc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C50H30N4S2/c1-3-14-31(15-4-1)33-18-11-19-34(28-33)35-20-12-21-36(29-35)46-44-40-25-8-10-27-42(40)56-50(44)54-48(52-46)38-23-13-22-37(30-38)47-51-45(32-16-5-2-6-17-32)43-39-24-7-9-26-41(39)55-49(43)53-47/h1-30H
InChIKeyRFKHZJXXOAXBEB-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-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-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
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
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
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
2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489804
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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774
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-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 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) is 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)nc5sc6ccccc6c45)c3)c2)cc1.
What is the InChIKey of 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RFKHZJXXOAXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S2/c1-3-14-31(15-4-1)33-18-11-19-34(28-33)35-20-12-21-36(29-35)46-44-40-25-8-10-27-42(40)56-50(44)54-48(52-46)38-23-13-22-37(30-38)47-51-45(32-16-5-2-6-17-32)43-39-24-7-9-26-41(39)55-49(43)53-47/h1-30H.
What are the key properties of 2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)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-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).