2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine

C50H32N2S — CID 171582736

IUPAC2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(-c4ccccc4)cc4sc5cc6ccccc6cc5c34)c2)cc1
InChIInChI=1S/C50H32N2S/c1-5-15-33(16-6-1)39-25-41(27-42(26-39)46-32-45(35-19-9-3-10-20-35)51-50(52-46)36-21-11-4-12-22-36)43-29-40(34-17-7-2-8-18-34)31-48-49(43)44-28-37-23-13-14-24-38(37)30-47(44)53-48/h1-32H
InChIKeyOLVKPQPAJRIHKC-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine

2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine (PubChem CID 171582736) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
PubChem CID171582736
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(-c4ccccc4)cc4sc5cc6ccccc6cc5c34)c2)cc1
InChIInChI=1S/C50H32N2S/c1-5-15-33(16-6-1)39-25-41(27-42(26-39)46-32-45(35-19-9-3-10-20-35)51-50(52-46)36-21-11-4-12-22-36)43-29-40(34-17-7-2-8-18-34)31-48-49(43)44-28-37-23-13-14-24-38(37)30-47(44)53-48/h1-32H
InChIKeyOLVKPQPAJRIHKC-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
CID 171585641
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
2-naphthalen-2-yl-4-(1-naphthalen-2-yldibenzothiophen-3-yl)-6-(4-naphthalen-2-ylphenyl)pyrimidine
CID 174328840
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 142294258
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171584499
2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142453320
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine (CID 171582736) is 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(-c4ccccc4)cc4sc5cc6ccccc6cc5c34)c2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine?
The InChIKey is OLVKPQPAJRIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-5-15-33(16-6-1)39-25-41(27-42(26-39)46-32-45(35-19-9-3-10-20-35)51-50(52-46)36-21-11-4-12-22-36)43-29-40(34-17-7-2-8-18-34)31-48-49(43)44-28-37-23-13-14-24-38(37)30-47(44)53-48/h1-32H.
What are the key properties of 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine has a molecular weight of 692.89 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 171582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).