5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine

C44H31N3Se — CID 166134239

IUPAC5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine
SMILESCc1cc2c(c(-c3c(-c4ccccc4-c4ccccc4)nnnc3-c3[se]c4ccccc4c3-c3ccccc3)c1C)Cc1ccccc1-2
InChIInChI=1S/C44H31N3Se/c1-27-25-36-33-21-10-9-19-31(33)26-37(36)39(28(27)2)41-42(34-22-12-11-20-32(34)29-15-5-3-6-16-29)45-47-46-43(41)44-40(30-17-7-4-8-18-30)35-23-13-14-24-38(35)48-44/h3-25H,26H2,1-2H3
InChIKeyPPFLMXBLUYQCMR-UHFFFAOYSA-N
MW680.71 g/mol
LogP10.60
Rot. Bonds5

About 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine (PubChem CID 166134239) has the molecular formula C44H31N3Se and a molecular weight of 680.71 g/mol. Its IUPAC name is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine.

Molecular Properties

Compound Name5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine
PubChem CID166134239
Molecular FormulaC44H31N3Se
Molecular Weight680.71 g/mol
Exact Mass681.17
IUPAC Name5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine
SMILESCc1cc2c(c(-c3c(-c4ccccc4-c4ccccc4)nnnc3-c3[se]c4ccccc4c3-c3ccccc3)c1C)Cc1ccccc1-2
InChIInChI=1S/C44H31N3Se/c1-27-25-36-33-21-10-9-19-31(33)26-37(36)39(28(27)2)41-42(34-22-12-11-20-32(34)29-15-5-3-6-16-29)45-47-46-43(41)44-40(30-17-7-4-8-18-30)35-23-13-14-24-38(35)48-44/h3-25H,26H2,1-2H3
InChIKeyPPFLMXBLUYQCMR-UHFFFAOYSA-N
XLogP10.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine?
The IUPAC name of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine (CID 166134239) is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine.
What is the SMILES notation for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine?
The canonical SMILES for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine is Cc1cc2c(c(-c3c(-c4ccccc4-c4ccccc4)nnnc3-c3[se]c4ccccc4c3-c3ccccc3)c1C)Cc1ccccc1-2.
What is the InChIKey of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine?
The InChIKey is PPFLMXBLUYQCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3Se/c1-27-25-36-33-21-10-9-19-31(33)26-37(36)39(28(27)2)41-42(34-22-12-11-20-32(34)29-15-5-3-6-16-29)45-47-46-43(41)44-40(30-17-7-4-8-18-30)35-23-13-14-24-38(35)48-44/h3-25H,26H2,1-2H3.
What are the key properties of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine?
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine has a molecular weight of 680.71 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine is sourced from PubChem (CID 166134239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).