4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine

C50H30N2OS — CID 170183095

IUPAC4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7cccc(-c8ccccc8)c7)c7sc8ccccc8c7n6)ccc(c35)O4)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-16-9-18-35(28-33)36-24-26-43-42(30-36)39-22-11-21-38-40(25-27-44(53-43)46(38)39)50-51-47(49-48(52-50)41-20-7-8-23-45(41)54-49)37-19-10-17-34(29-37)32-14-5-2-6-15-32/h1-30H
InChIKeyKJMQHNJRAMVUGP-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.11
Rot. Bonds5

About 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170183095) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170183095
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7cccc(-c8ccccc8)c7)c7sc8ccccc8c7n6)ccc(c35)O4)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-16-9-18-35(28-33)36-24-26-43-42(30-36)39-22-11-21-38-40(25-27-44(53-43)46(38)39)50-51-47(49-48(52-50)41-20-7-8-23-45(41)54-49)37-19-10-17-34(29-37)32-14-5-2-6-15-32/h1-30H
InChIKeyKJMQHNJRAMVUGP-UHFFFAOYSA-N
XLogP14.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-naphthalen-2-yl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170182955
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158703987
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170183095) is 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7cccc(-c8ccccc8)c7)c7sc8ccccc8c7n6)ccc(c35)O4)c2)cc1.
What is the InChIKey of 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KJMQHNJRAMVUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-16-9-18-35(28-33)36-24-26-43-42(30-36)39-22-11-21-38-40(25-27-44(53-43)46(38)39)50-51-47(49-48(52-50)41-20-7-8-23-45(41)54-49)37-19-10-17-34(29-37)32-14-5-2-6-15-32/h1-30H.
What are the key properties of 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 706.87 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170183095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).