2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine

C54H34N2 — CID 88868953

IUPAC2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
SMILESc1ccc(-c2ccc3c(-c4ncccn4)c4cc(-c5ccccc5)ccc4c(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c2)cc1
InChIInChI=1S/C54H34N2/c1-3-12-35(13-4-1)40-26-29-48-50(33-40)52(47-28-25-41(36-14-5-2-6-15-36)34-51(47)53(48)54-55-30-11-31-56-54)38-22-20-37(21-23-38)39-24-27-46-44-18-8-7-16-42(44)43-17-9-10-19-45(43)49(46)32-39/h1-34H
InChIKeyPTCNJABEMPYRDE-UHFFFAOYSA-N
MW710.88 g/mol
LogP14.58
Rot. Bonds5

About 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine

2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine (PubChem CID 88868953) has the molecular formula C54H34N2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine.

Molecular Properties

Compound Name2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
PubChem CID88868953
Molecular FormulaC54H34N2
Molecular Weight710.88 g/mol
Exact Mass710.27
IUPAC Name2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
SMILESc1ccc(-c2ccc3c(-c4ncccn4)c4cc(-c5ccccc5)ccc4c(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c2)cc1
InChIInChI=1S/C54H34N2/c1-3-12-35(13-4-1)40-26-29-48-50(33-40)52(47-28-25-41(36-14-5-2-6-15-36)34-51(47)53(48)54-55-30-11-31-56-54)38-22-20-37(21-23-38)39-24-27-46-44-18-8-7-16-42(44)43-17-9-10-19-45(43)49(46)32-39/h1-34H
InChIKeyPTCNJABEMPYRDE-UHFFFAOYSA-N
XLogP14.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
5-phenyl-2-[10-(5-phenylpyrimidin-2-yl)-2-pyrimidin-2-ylanthracen-9-yl]pyrimidine
CID 90361753
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]triphenylene;2-[4-(9,10-diphenylanthracen-2-yl)naphthalen-1-yl]triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene;bis(2-(9,10-diphenylanthracen-2-yl)triphenylene)
CID 158141670
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
2-[10-(9,9-dimethylfluoren-3-yl)-3-phenylanthracen-9-yl]pyrimidine
CID 59195756
2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 158485358
2-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylpyrimidine
CID 90361810

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine?
The IUPAC name of 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine (CID 88868953) is 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine.
What is the SMILES notation for 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine?
The canonical SMILES for 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine is c1ccc(-c2ccc3c(-c4ncccn4)c4cc(-c5ccccc5)ccc4c(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c3c2)cc1.
What is the InChIKey of 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine?
The InChIKey is PTCNJABEMPYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2/c1-3-12-35(13-4-1)40-26-29-48-50(33-40)52(47-28-25-41(36-14-5-2-6-15-36)34-51(47)53(48)54-55-30-11-31-56-54)38-22-20-37(21-23-38)39-24-27-46-44-18-8-7-16-42(44)43-17-9-10-19-45(43)49(46)32-39/h1-34H.
What are the key properties of 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine?
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine has a molecular weight of 710.88 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 88868953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).