2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole

C50H33N5 — CID 169053567

IUPAC2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)n6c(-c7ccccc7)c7ccccc7c6n5)cc4)cc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-15-36(16-6-1)44-33-45(37-17-7-2-8-18-37)52-47(51-44)39-29-25-34(26-30-39)35-27-31-40(32-28-35)48-53-49(41-21-11-4-12-22-41)55-46(38-19-9-3-10-20-38)42-23-13-14-24-43(42)50(55)54-48/h1-33H
InChIKeyCMIGOWVUQOKICV-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.34
Rot. Bonds7

About 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole

2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole (PubChem CID 169053567) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole.

Molecular Properties

Compound Name2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
PubChem CID169053567
Molecular FormulaC50H33N5
Molecular Weight703.85 g/mol
Exact Mass703.27
IUPAC Name2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)n6c(-c7ccccc7)c7ccccc7c6n5)cc4)cc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-15-36(16-6-1)44-33-45(37-17-7-2-8-18-37)52-47(51-44)39-29-25-34(26-30-39)35-27-31-40(32-28-35)48-53-49(41-21-11-4-12-22-41)55-46(38-19-9-3-10-20-38)42-23-13-14-24-43(42)50(55)54-48/h1-33H
InChIKeyCMIGOWVUQOKICV-UHFFFAOYSA-N
XLogP12.34
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053538
6-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053412
2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647
2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 169053732
10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 169053721
2-[4-[4-(3,7-diphenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053664
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole
CID 169053646
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 70807705
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 140939547
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The IUPAC name of 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole (CID 169053567) is 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole.
What is the SMILES notation for 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The canonical SMILES for 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)n6c(-c7ccccc7)c7ccccc7c6n5)cc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The InChIKey is CMIGOWVUQOKICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-5-15-36(16-6-1)44-33-45(37-17-7-2-8-18-37)52-47(51-44)39-29-25-34(26-30-39)35-27-31-40(32-28-35)48-53-49(41-21-11-4-12-22-41)55-46(38-19-9-3-10-20-38)42-23-13-14-24-43(42)50(55)54-48/h1-33H.
What are the key properties of 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole has a molecular weight of 703.85 g/mol, XLogP of 12.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole is sourced from PubChem (CID 169053567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).