2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

C61H39N7 — CID 70847636

IUPAC2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)n2)cc1
InChIInChI=1S/C61H39N7/c1-5-19-42(20-6-1)53-38-54(43-21-7-2-8-22-43)63-59(62-53)50-35-51(60-64-55(44-23-9-3-10-24-44)39-56(65-60)45-25-11-4-12-26-45)37-52(36-50)61-67-57(48-31-29-40-17-13-15-27-46(40)33-48)66-58(68-61)49-32-30-41-18-14-16-28-47(41)34-49/h1-39H
InChIKeyWBLARSUFWIVIQF-UHFFFAOYSA-N
MW870.03 g/mol
LogP14.76
Rot. Bonds9

About 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (PubChem CID 70847636) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
PubChem CID70847636
Molecular FormulaC61H39N7
Molecular Weight870.03 g/mol
Exact Mass869.33
IUPAC Name2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)n2)cc1
InChIInChI=1S/C61H39N7/c1-5-19-42(20-6-1)53-38-54(43-21-7-2-8-22-43)63-59(62-53)50-35-51(60-64-55(44-23-9-3-10-24-44)39-56(65-60)45-25-11-4-12-26-45)37-52(36-50)61-67-57(48-31-29-40-17-13-15-27-46(40)33-48)66-58(68-61)49-32-30-41-18-14-16-28-47(41)34-49/h1-39H
InChIKeyWBLARSUFWIVIQF-UHFFFAOYSA-N
XLogP14.76
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.03
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (CID 70847636) is 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The InChIKey is WBLARSUFWIVIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c1-5-19-42(20-6-1)53-38-54(43-21-7-2-8-22-43)63-59(62-53)50-35-51(60-64-55(44-23-9-3-10-24-44)39-56(65-60)45-25-11-4-12-26-45)37-52(36-50)61-67-57(48-31-29-40-17-13-15-27-46(40)33-48)66-58(68-61)49-32-30-41-18-14-16-28-47(41)34-49/h1-39H.
What are the key properties of 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?
2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine has a molecular weight of 870.03 g/mol, XLogP of 14.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 70847636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).