5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine

C53H39N3Se — CID 166133641

IUPAC5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine
SMILESCc1cc2c(c(-c3c(-c4ccccc4)nnnc3-c3ccccc3-c3[se]c4ccccc4c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2
InChIInChI=1S/C53H39N3Se/c1-30-26-42-37-20-10-8-18-35(37)28-44(42)47(32(30)3)49-41-24-14-15-25-46(41)57-53(49)40-23-13-12-22-39(40)52-50(51(54-56-55-52)34-16-6-5-7-17-34)48-33(4)31(2)27-43-38-21-11-9-19-36(38)29-45(43)48/h5-27H,28-29H2,1-4H3
InChIKeyYYOSOGJGNQCBQZ-UHFFFAOYSA-N
MW796.88 g/mol
LogP12.79
Rot. Bonds5

About 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine (PubChem CID 166133641) has the molecular formula C53H39N3Se and a molecular weight of 796.88 g/mol. Its IUPAC name is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine.

Molecular Properties

Compound Name5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine
PubChem CID166133641
Molecular FormulaC53H39N3Se
Molecular Weight796.88 g/mol
Exact Mass797.23
IUPAC Name5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine
SMILESCc1cc2c(c(-c3c(-c4ccccc4)nnnc3-c3ccccc3-c3[se]c4ccccc4c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2
InChIInChI=1S/C53H39N3Se/c1-30-26-42-37-20-10-8-18-35(37)28-44(42)47(32(30)3)49-41-24-14-15-25-46(41)57-53(49)40-23-13-12-22-39(40)52-50(51(54-56-55-52)34-16-6-5-7-17-34)48-33(4)31(2)27-43-38-21-11-9-19-36(38)29-45(43)48/h5-27H,28-29H2,1-4H3
InChIKeyYYOSOGJGNQCBQZ-UHFFFAOYSA-N
XLogP12.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 512.79
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-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine?
The IUPAC name of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine (CID 166133641) is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine.
What is the SMILES notation for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine?
The canonical SMILES for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine is Cc1cc2c(c(-c3c(-c4ccccc4)nnnc3-c3ccccc3-c3[se]c4ccccc4c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2.
What is the InChIKey of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine?
The InChIKey is YYOSOGJGNQCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3Se/c1-30-26-42-37-20-10-8-18-35(37)28-44(42)47(32(30)3)49-41-24-14-15-25-46(41)57-53(49)40-23-13-12-22-39(40)52-50(51(54-56-55-52)34-16-6-5-7-17-34)48-33(4)31(2)27-43-38-21-11-9-19-36(38)29-45(43)48/h5-27H,28-29H2,1-4H3.
What are the key properties of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine?
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine has a molecular weight of 796.88 g/mol, XLogP of 12.79, 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-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine is sourced from PubChem (CID 166133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).