2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C40H27N5O — CID 122416102

IUPAC2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCOc1ncc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cn1
InChIInChI=1S/C40H27N5O/c1-46-40-41-24-32(25-42-40)29-20-30(36-23-28-16-8-9-17-33(28)34-18-10-11-19-35(34)36)22-31(21-29)39-44-37(26-12-4-2-5-13-26)43-38(45-39)27-14-6-3-7-15-27/h2-25H,1H3
InChIKeyFDIQSWHHAHWDIP-UHFFFAOYSA-N
MW593.69 g/mol
LogP9.31
Rot. Bonds6

About 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 122416102) has the molecular formula C40H27N5O and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID122416102
Molecular FormulaC40H27N5O
Molecular Weight593.69 g/mol
Exact Mass593.22
IUPAC Name2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCOc1ncc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cn1
InChIInChI=1S/C40H27N5O/c1-46-40-41-24-32(25-42-40)29-20-30(36-23-28-16-8-9-17-33(28)34-18-10-11-19-35(34)36)22-31(21-29)39-44-37(26-12-4-2-5-13-26)43-38(45-39)27-14-6-3-7-15-27/h2-25H,1H3
InChIKeyFDIQSWHHAHWDIP-UHFFFAOYSA-N
XLogP9.31
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 122416102) is 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is COc1ncc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cn1.
What is the InChIKey of 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FDIQSWHHAHWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5O/c1-46-40-41-24-32(25-42-40)29-20-30(36-23-28-16-8-9-17-33(28)34-18-10-11-19-35(34)36)22-31(21-29)39-44-37(26-12-4-2-5-13-26)43-38(45-39)27-14-6-3-7-15-27/h2-25H,1H3.
What are the key properties of 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 593.69 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxypyrimidin-5-yl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 122416102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).