2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C122H74N6OS3 — CID 163800168

IUPAC2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)c5sc6ccccc6c5n4)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc5c4sc4ccccc45)cc3)ccc2c1
InChIInChI=1S/2C42H26N2S.C38H22N2OS/c1-3-9-33-25-35(23-17-27(33)7-1)29-13-19-31(20-14-29)39-41-40(37-11-5-6-12-38(37)45-41)44-42(43-39)32-21-15-30(16-22-32)36-24-18-28-8-2-4-10-34(28)26-36;1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36;1-2-8-26-21-27(18-15-23(26)7-1)24-13-16-25(17-14-24)35-37-36(31-10-4-6-12-34(31)42-37)40-38(39-35)28-19-20-30-29-9-3-5-11-32(29)41-33(30)22-28/h2*1-26H;1-22H
InChIKeyNEGPTQJZWPQDCU-UHFFFAOYSA-N
MW1736.18 g/mol
LogP34.54
Rot. Bonds11

About 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163800168) has the molecular formula C122H74N6OS3 and a molecular weight of 1736.18 g/mol. Its IUPAC name is 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163800168
Molecular FormulaC122H74N6OS3
Molecular Weight1736.18 g/mol
Exact Mass1734.51
IUPAC Name2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)c5sc6ccccc6c5n4)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc5c4sc4ccccc45)cc3)ccc2c1
InChIInChI=1S/2C42H26N2S.C38H22N2OS/c1-3-9-33-25-35(23-17-27(33)7-1)29-13-19-31(20-14-29)39-41-40(37-11-5-6-12-38(37)45-41)44-42(43-39)32-21-15-30(16-22-32)36-24-18-28-8-2-4-10-34(28)26-36;1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36;1-2-8-26-21-27(18-15-23(26)7-1)24-13-16-25(17-14-24)35-37-36(31-10-4-6-12-34(31)42-37)40-38(39-35)28-19-20-30-29-9-3-5-11-32(29)41-33(30)22-28/h2*1-26H;1-22H
InChIKeyNEGPTQJZWPQDCU-UHFFFAOYSA-N
XLogP34.54
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001736.18
LogP ≤ 534.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
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-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
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
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048819
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163800168) is 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)c5sc6ccccc6c5n4)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc5c4sc4ccccc45)cc3)ccc2c1.
What is the InChIKey of 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NEGPTQJZWPQDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H26N2S.C38H22N2OS/c1-3-9-33-25-35(23-17-27(33)7-1)29-13-19-31(20-14-29)39-41-40(37-11-5-6-12-38(37)45-41)44-42(43-39)32-21-15-30(16-22-32)36-24-18-28-8-2-4-10-34(28)26-36;1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36;1-2-8-26-21-27(18-15-23(26)7-1)24-13-16-25(17-14-24)35-37-36(31-10-4-6-12-34(31)42-37)40-38(39-35)28-19-20-30-29-9-3-5-11-32(29)41-33(30)22-28/h2*1-26H;1-22H.
What are the key properties of 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1736.18 g/mol, XLogP of 34.54, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163800168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).