7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C56H43N5 — CID 135252761

IUPAC7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cc6c7c(c5)CCCN7CCC6)cc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C56H43N5/c1-5-15-40(16-6-1)50-36-51(41-17-7-2-8-18-41)58-55(57-50)48-33-47(39-27-25-38(26-28-39)46-31-44-23-13-29-61-30-14-24-45(32-46)54(44)61)34-49(35-48)56-59-52(42-19-9-3-10-20-42)37-53(60-56)43-21-11-4-12-22-43/h1-12,15-22,25-28,31-37H,13-14,23-24,29-30H2
InChIKeyUNHOPSDNMWYNFS-UHFFFAOYSA-N
MW786.00 g/mol
LogP13.30
Rot. Bonds8

About 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 135252761) has the molecular formula C56H43N5 and a molecular weight of 786.00 g/mol. Its IUPAC name is 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID135252761
Molecular FormulaC56H43N5
Molecular Weight786.00 g/mol
Exact Mass785.35
IUPAC Name7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cc6c7c(c5)CCCN7CCC6)cc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C56H43N5/c1-5-15-40(16-6-1)50-36-51(41-17-7-2-8-18-41)58-55(57-50)48-33-47(39-27-25-38(26-28-39)46-31-44-23-13-29-61-30-14-24-45(32-46)54(44)61)34-49(35-48)56-59-52(42-19-9-3-10-20-42)37-53(60-56)43-21-11-4-12-22-43/h1-12,15-22,25-28,31-37H,13-14,23-24,29-30H2
InChIKeyUNHOPSDNMWYNFS-UHFFFAOYSA-N
XLogP13.30
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.00
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163630452
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
4-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163795060
4-[3,5-bis(4-phenylphenyl)phenyl]-2,6-diphenylpyridine
CID 58943272
2,4-diphenyl-6-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]pyridine
CID 58943632
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]-4,6-diphenylpyridine
CID 58943331
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363657
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163457893
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 135252761) is 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cc6c7c(c5)CCCN7CCC6)cc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1.
What is the InChIKey of 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is UNHOPSDNMWYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N5/c1-5-15-40(16-6-1)50-36-51(41-17-7-2-8-18-41)58-55(57-50)48-33-47(39-27-25-38(26-28-39)46-31-44-23-13-29-61-30-14-24-45(32-46)54(44)61)34-49(35-48)56-59-52(42-19-9-3-10-20-42)37-53(60-56)43-21-11-4-12-22-43/h1-12,15-22,25-28,31-37H,13-14,23-24,29-30H2.
What are the key properties of 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 786.00 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 135252761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).