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

C120H76N6S4 — CID 161425869

IUPAC4-(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
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5sc6ccccc6c45)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4c(n3)sc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c4c(n3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C40H24N2S2.2C40H26N2S/c1-2-10-25(11-3-1)26-20-22-27(23-21-26)39-41-37(36-33-15-5-7-19-35(33)44-40(36)42-39)29-13-8-12-28(24-29)30-16-9-17-32-31-14-4-6-18-34(31)43-38(30)32;1-3-11-27(12-4-1)29-21-23-30(24-22-29)39-41-38(37-35-19-7-8-20-36(35)43-40(37)42-39)34-18-10-17-33(26-34)32-16-9-15-31(25-32)28-13-5-2-6-14-28;1-3-10-27(11-4-1)29-18-20-31(21-19-29)33-14-9-15-34(26-33)38-37-35-16-7-8-17-36(35)43-40(37)42-39(41-38)32-24-22-30(23-25-32)28-12-5-2-6-13-28/h1-24H;2*1-26H
InChIKeyVXITXQXCMCUBRE-UHFFFAOYSA-N
MW1730.24 g/mol
LogP34.24
Rot. Bonds14

About 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

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 (PubChem CID 161425869) has the molecular formula C120H76N6S4 and a molecular weight of 1730.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID161425869
Molecular FormulaC120H76N6S4
Molecular Weight1730.24 g/mol
Exact Mass1728.50
IUPAC Name4-(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
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5sc6ccccc6c45)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4c(n3)sc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c4c(n3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C40H24N2S2.2C40H26N2S/c1-2-10-25(11-3-1)26-20-22-27(23-21-26)39-41-37(36-33-15-5-7-19-35(33)44-40(36)42-39)29-13-8-12-28(24-29)30-16-9-17-32-31-14-4-6-18-34(31)43-38(30)32;1-3-11-27(12-4-1)29-21-23-30(24-22-29)39-41-38(37-35-19-7-8-20-36(35)43-40(37)42-39)34-18-10-17-33(26-34)32-16-9-15-31(25-32)28-13-5-2-6-14-28;1-3-10-27(11-4-1)29-18-20-31(21-19-29)33-14-9-15-34(26-33)38-37-35-16-7-8-17-36(35)43-40(37)42-39(41-38)32-24-22-30(23-25-32)28-12-5-2-6-13-28/h1-24H;2*1-26H
InChIKeyVXITXQXCMCUBRE-UHFFFAOYSA-N
XLogP34.24
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001730.24
LogP ≤ 534.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;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
CID 159842866
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-(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-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
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-(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-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
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-[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
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5sc6ccccc6c45)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4c(n3)sc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c4c(n3)sc3ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VXITXQXCMCUBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S2.2C40H26N2S/c1-2-10-25(11-3-1)26-20-22-27(23-21-26)39-41-37(36-33-15-5-7-19-35(33)44-40(36)42-39)29-13-8-12-28(24-29)30-16-9-17-32-31-14-4-6-18-34(31)43-38(30)32;1-3-11-27(12-4-1)29-21-23-30(24-22-29)39-41-38(37-35-19-7-8-20-36(35)43-40(37)42-39)34-18-10-17-33(26-34)32-16-9-15-31(25-32)28-13-5-2-6-14-28;1-3-10-27(11-4-1)29-18-20-31(21-19-29)33-14-9-15-34(26-33)38-37-35-16-7-8-17-36(35)43-40(37)42-39(41-38)32-24-22-30(23-25-32)28-12-5-2-6-13-28/h1-24H;2*1-26H.
What are the key properties of 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?
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 has a molecular weight of 1730.24 g/mol, XLogP of 34.24, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161425869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).