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

C42H24N2OS — CID 170182955

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4cccc-3c24)cc1
InChIInChI=1S/C42H24N2OS/c1-2-9-25(10-3-1)28-19-20-30-31-14-8-15-32-33(21-22-35(38(31)32)45-36(30)24-28)42-43-39(29-18-17-26-11-4-5-12-27(26)23-29)41-40(44-42)34-13-6-7-16-37(34)46-41/h1-24H
InChIKeyKGSUZBLOWGLVOK-UHFFFAOYSA-N
MW604.73 g/mol
LogP11.92
Rot. Bonds3

About 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

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 (PubChem CID 170182955) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170182955
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4cccc-3c24)cc1
InChIInChI=1S/C42H24N2OS/c1-2-9-25(10-3-1)28-19-20-30-31-14-8-15-32-33(21-22-35(38(31)32)45-36(30)24-28)42-43-39(29-18-17-26-11-4-5-12-27(26)23-29)41-40(44-42)34-13-6-7-16-37(34)46-41/h1-24H
InChIKeyKGSUZBLOWGLVOK-UHFFFAOYSA-N
XLogP11.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-(5-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170182960
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176853419
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
4-phenyl-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)quinazoline
CID 170182949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c4cccc-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is KGSUZBLOWGLVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-2-9-25(10-3-1)28-19-20-30-31-14-8-15-32-33(21-22-35(38(31)32)45-36(30)24-28)42-43-39(29-18-17-26-11-4-5-12-27(26)23-29)41-40(44-42)34-13-6-7-16-37(34)46-41/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 604.73 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170182955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).