2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

C61H38N12O — CID 88886297

IUPAC2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
SMILESc1cc(-c2cc(-c3cccc(-c4ncncn4)c3)cc(C3(c4cc(-c5cccc(-c6ncncn6)c5)cc(-c5cccc(-c6ncncn6)c5)c4)c4ccccc4Oc4ccccc43)c2)cc(-c2ncncn2)c1
InChIInChI=1S/C61H38N12O/c1-3-19-55-53(17-1)61(54-18-2-4-20-56(54)74-55,51-27-47(39-9-5-13-43(21-39)57-66-31-62-32-67-57)25-48(28-51)40-10-6-14-44(22-40)58-68-33-63-34-69-58)52-29-49(41-11-7-15-45(23-41)59-70-35-64-36-71-59)26-50(30-52)42-12-8-16-46(24-42)60-72-37-65-38-73-60/h1-38H
InChIKeyAFGBGRNBQAZXKX-UHFFFAOYSA-N
MW955.06 g/mol
LogP12.25
Rot. Bonds10

About 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 88886297) has the molecular formula C61H38N12O and a molecular weight of 955.06 g/mol. Its IUPAC name is 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
PubChem CID88886297
Molecular FormulaC61H38N12O
Molecular Weight955.06 g/mol
Exact Mass954.33
IUPAC Name2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
SMILESc1cc(-c2cc(-c3cccc(-c4ncncn4)c3)cc(C3(c4cc(-c5cccc(-c6ncncn6)c5)cc(-c5cccc(-c6ncncn6)c5)c4)c4ccccc4Oc4ccccc43)c2)cc(-c2ncncn2)c1
InChIInChI=1S/C61H38N12O/c1-3-19-55-53(17-1)61(54-18-2-4-20-56(54)74-55,51-27-47(39-9-5-13-43(21-39)57-66-31-62-32-67-57)25-48(28-51)40-10-6-14-44(22-40)58-68-33-63-34-69-58)52-29-49(41-11-7-15-45(23-41)59-70-35-64-36-71-59)26-50(30-52)42-12-8-16-46(24-42)60-72-37-65-38-73-60/h1-38H
InChIKeyAFGBGRNBQAZXKX-UHFFFAOYSA-N
XLogP12.25
TPSA163.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.06
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (CID 88886297) is 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is c1cc(-c2cc(-c3cccc(-c4ncncn4)c3)cc(C3(c4cc(-c5cccc(-c6ncncn6)c5)cc(-c5cccc(-c6ncncn6)c5)c4)c4ccccc4Oc4ccccc43)c2)cc(-c2ncncn2)c1.
What is the InChIKey of 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The InChIKey is AFGBGRNBQAZXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N12O/c1-3-19-55-53(17-1)61(54-18-2-4-20-56(54)74-55,51-27-47(39-9-5-13-43(21-39)57-66-31-62-32-67-57)25-48(28-51)40-10-6-14-44(22-40)58-68-33-63-34-69-58)52-29-49(41-11-7-15-45(23-41)59-70-35-64-36-71-59)26-50(30-52)42-12-8-16-46(24-42)60-72-37-65-38-73-60/h1-38H.
What are the key properties of 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 955.06 g/mol, XLogP of 12.25, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[9-[3,5-bis[3-(1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-yl]-5-[3-(1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 88886297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).