4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine

C69H45N3 — CID 167363670

IUPAC4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C69H45N3/c1-6-20-47(21-7-1)62-45-63(71-69(70-62)54-40-34-46(35-41-54)55-42-43-60-58-32-17-16-30-56(58)57-31-18-19-33-59(57)61(60)44-55)48-36-38-51(39-37-48)64-65(49-22-8-2-9-23-49)67(52-26-12-4-13-27-52)72-68(53-28-14-5-15-29-53)66(64)50-24-10-3-11-25-50/h1-45H
InChIKeyFOTLXSXTXMVAOQ-UHFFFAOYSA-N
MW916.14 g/mol
LogP18.33
Rot. Bonds9

About 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine

4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 167363670) has the molecular formula C69H45N3 and a molecular weight of 916.14 g/mol. Its IUPAC name is 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine
PubChem CID167363670
Molecular FormulaC69H45N3
Molecular Weight916.14 g/mol
Exact Mass915.36
IUPAC Name4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C69H45N3/c1-6-20-47(21-7-1)62-45-63(71-69(70-62)54-40-34-46(35-41-54)55-42-43-60-58-32-17-16-30-56(58)57-31-18-19-33-59(57)61(60)44-55)48-36-38-51(39-37-48)64-65(49-22-8-2-9-23-49)67(52-26-12-4-13-27-52)72-68(53-28-14-5-15-29-53)66(64)50-24-10-3-11-25-50/h1-45H
InChIKeyFOTLXSXTXMVAOQ-UHFFFAOYSA-N
XLogP18.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.14
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 167363721
4-phenyl-2-(4-phenylphenyl)-6-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363809
4,6-bis(4-phenylphenyl)-2-[3-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363662
4,6-bis(3-phenylphenyl)-2-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363784
4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363690
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363657
2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363729
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363756
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2,4-bis(3-phenylphenyl)-6-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363684

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine (CID 167363670) is 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1.
What is the InChIKey of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The InChIKey is FOTLXSXTXMVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N3/c1-6-20-47(21-7-1)62-45-63(71-69(70-62)54-40-34-46(35-41-54)55-42-43-60-58-32-17-16-30-56(58)57-31-18-19-33-59(57)61(60)44-55)48-36-38-51(39-37-48)64-65(49-22-8-2-9-23-49)67(52-26-12-4-13-27-52)72-68(53-28-14-5-15-29-53)66(64)50-24-10-3-11-25-50/h1-45H.
What are the key properties of 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine?
4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 916.14 g/mol, XLogP of 18.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(4-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 167363670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).