2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

C49H31N5OS — CID 155049941

IUPAC2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(Oc2cnc(-c3cccc4c3sc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)35-21-13-22-36(29-35)44-42(55-38-23-11-4-12-24-38)31-50-49(51-44)40-26-14-25-39-41-30-37(27-28-43(41)56-45(39)40)48-53-46(33-17-7-2-8-18-33)52-47(54-48)34-19-9-3-10-20-34/h1-31H
InChIKeyXUVHFUYYAXWERB-UHFFFAOYSA-N
MW737.89 g/mol
LogP12.82
Rot. Bonds8

About 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155049941) has the molecular formula C49H31N5OS and a molecular weight of 737.89 g/mol. Its IUPAC name is 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155049941
Molecular FormulaC49H31N5OS
Molecular Weight737.89 g/mol
Exact Mass737.22
IUPAC Name2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(Oc2cnc(-c3cccc4c3sc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)35-21-13-22-36(29-35)44-42(55-38-23-11-4-12-24-38)31-50-49(51-44)40-26-14-25-39-41-30-37(27-28-43(41)56-45(39)40)48-53-46(33-17-7-2-8-18-33)52-47(54-48)34-19-9-3-10-20-34/h1-31H
InChIKeyXUVHFUYYAXWERB-UHFFFAOYSA-N
XLogP12.82
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 155049941) is 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(Oc2cnc(-c3cccc4c3sc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)nc2-c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is XUVHFUYYAXWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)35-21-13-22-36(29-35)44-42(55-38-23-11-4-12-24-38)31-50-49(51-44)40-26-14-25-39-41-30-37(27-28-43(41)56-45(39)40)48-53-46(33-17-7-2-8-18-33)52-47(54-48)34-19-9-3-10-20-34/h1-31H.
What are the key properties of 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 737.89 g/mol, XLogP of 12.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-phenoxy-4-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155049941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).