4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine

C38H24N2S — CID 162712659

IUPAC4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccccc4)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C38H24N2S/c1-4-14-25(15-5-1)31-24-32(26-16-6-2-7-17-26)40-38(39-31)36-29-21-11-10-20-28(29)34(27-18-8-3-9-19-27)37-35(36)30-22-12-13-23-33(30)41-37/h1-24H
InChIKeyYDFOVUOYQRVLJQ-UHFFFAOYSA-N
MW540.69 g/mol
LogP10.67
Rot. Bonds4

About 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine

4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine (PubChem CID 162712659) has the molecular formula C38H24N2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
PubChem CID162712659
Molecular FormulaC38H24N2S
Molecular Weight540.69 g/mol
Exact Mass540.17
IUPAC Name4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccccc4)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C38H24N2S/c1-4-14-25(15-5-1)31-24-32(26-16-6-2-7-17-26)40-38(39-31)36-29-21-11-10-20-28(29)34(27-18-8-3-9-19-27)37-35(36)30-22-12-13-23-33(30)41-37/h1-24H
InChIKeyYDFOVUOYQRVLJQ-UHFFFAOYSA-N
XLogP10.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine
CID 162712568
4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine
CID 118503588
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790822
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
CID 154595775
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
CID 139337923
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
CID 11165166

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine (CID 162712659) is 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccccc4)c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine?
The InChIKey is YDFOVUOYQRVLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2S/c1-4-14-25(15-5-1)31-24-32(26-16-6-2-7-17-26)40-38(39-31)36-29-21-11-10-20-28(29)34(27-18-8-3-9-19-27)37-35(36)30-22-12-13-23-33(30)41-37/h1-24H.
What are the key properties of 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine?
4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine has a molecular weight of 540.69 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine is sourced from PubChem (CID 162712659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).