2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol

C33H22N2O2S — CID 164768594

IUPAC2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol
SMILESCOc1cc(-c2cc3sc4cc(-c5ccccc5)ccc4c3c3ccccc23)nc(-c2ccccc2O)n1
InChIInChI=1S/C33H22N2O2S/c1-37-31-19-27(34-33(35-31)24-13-7-8-14-28(24)36)26-18-30-32(23-12-6-5-11-22(23)26)25-16-15-21(17-29(25)38-30)20-9-3-2-4-10-20/h2-19,36H,1H3
InChIKeyGDQVMMBXMKIZSS-UHFFFAOYSA-N
MW510.62 g/mol
LogP8.71
Rot. Bonds4

About 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol

2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol (PubChem CID 164768594) has the molecular formula C33H22N2O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol
PubChem CID164768594
Molecular FormulaC33H22N2O2S
Molecular Weight510.62 g/mol
Exact Mass510.14
IUPAC Name2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol
SMILESCOc1cc(-c2cc3sc4cc(-c5ccccc5)ccc4c3c3ccccc23)nc(-c2ccccc2O)n1
InChIInChI=1S/C33H22N2O2S/c1-37-31-19-27(34-33(35-31)24-13-7-8-14-28(24)36)26-18-30-32(23-12-6-5-11-22(23)26)25-16-15-21(17-29(25)38-30)20-9-3-2-4-10-20/h2-19,36H,1H3
InChIKeyGDQVMMBXMKIZSS-UHFFFAOYSA-N
XLogP8.71
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)-1,3,5-triazine
CID 166846572
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
CID 164707659
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol
CID 138576034
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole
CID 154968709
11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 164933466
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol (CID 164768594) is 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol is COc1cc(-c2cc3sc4cc(-c5ccccc5)ccc4c3c3ccccc23)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol?
The InChIKey is GDQVMMBXMKIZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O2S/c1-37-31-19-27(34-33(35-31)24-13-7-8-14-28(24)36)26-18-30-32(23-12-6-5-11-22(23)26)25-16-15-21(17-29(25)38-30)20-9-3-2-4-10-20/h2-19,36H,1H3.
What are the key properties of 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol?
2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol has a molecular weight of 510.62 g/mol, XLogP of 8.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 164768594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).