4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

C46H26N2S2 — CID 176853419

IUPAC4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cc5c6ccccc6sc5c5cccc(-c6ccc7ccccc7c6)c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C46H26N2S2/c1-3-12-29-24-31(22-20-27(29)10-1)33-16-9-17-36-41(33)38(26-37-34-14-5-7-18-39(34)49-44(36)37)46-47-42(32-23-21-28-11-2-4-13-30(28)25-32)45-43(48-46)35-15-6-8-19-40(35)50-45/h1-26H
InChIKeyBHKJZIKPZLPPFS-UHFFFAOYSA-N
MW670.86 g/mol
LogP13.67
Rot. Bonds3

About 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176853419) has the molecular formula C46H26N2S2 and a molecular weight of 670.86 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176853419
Molecular FormulaC46H26N2S2
Molecular Weight670.86 g/mol
Exact Mass670.15
IUPAC Name4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cc5c6ccccc6sc5c5cccc(-c6ccc7ccccc7c6)c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C46H26N2S2/c1-3-12-29-24-31(22-20-27(29)10-1)33-16-9-17-36-41(33)38(26-37-34-14-5-7-18-39(34)49-44(36)37)46-47-42(32-23-21-28-11-2-4-13-30(28)25-32)45-43(48-46)35-15-6-8-19-40(35)50-45/h1-26H
InChIKeyBHKJZIKPZLPPFS-UHFFFAOYSA-N
XLogP13.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
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
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
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
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;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-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 176853419) is 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4cc5c6ccccc6sc5c5cccc(-c6ccc7ccccc7c6)c45)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BHKJZIKPZLPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S2/c1-3-12-29-24-31(22-20-27(29)10-1)33-16-9-17-36-41(33)38(26-37-34-14-5-7-18-39(34)49-44(36)37)46-47-42(32-23-21-28-11-2-4-13-30(28)25-32)45-43(48-46)35-15-6-8-19-40(35)50-45/h1-26H.
What are the key properties of 4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 670.86 g/mol, XLogP of 13.67, 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-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176853419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).