4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine

C59H42N2 — CID 167149487

IUPAC4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1C(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CC=CC1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C59H42N2/c1-39-49(30-15-31-50(39)45-32-33-55-53-28-9-8-26-51(53)52-27-10-11-29-54(52)56(55)37-45)44-22-14-24-47(36-44)58-38-57(46-23-12-20-42(34-46)40-16-4-2-5-17-40)60-59(61-58)48-25-13-21-43(35-48)41-18-6-3-7-19-41/h2-39,50H,1H3
InChIKeyFPTHAWYOYLVWPO-UHFFFAOYSA-N
MW779.00 g/mol
LogP15.64
Rot. Bonds7

About 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine

4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine (PubChem CID 167149487) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
PubChem CID167149487
Molecular FormulaC59H42N2
Molecular Weight779.00 g/mol
Exact Mass778.33
IUPAC Name4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1C(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CC=CC1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C59H42N2/c1-39-49(30-15-31-50(39)45-32-33-55-53-28-9-8-26-51(53)52-27-10-11-29-54(52)56(55)37-45)44-22-14-24-47(36-44)58-38-57(46-23-12-20-42(34-46)40-16-4-2-5-17-40)60-59(61-58)48-25-13-21-43(35-48)41-18-6-3-7-19-41/h2-39,50H,1H3
InChIKeyFPTHAWYOYLVWPO-UHFFFAOYSA-N
XLogP15.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
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-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397558
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051238
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole
CID 174274626
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 167567887

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine (CID 167149487) is 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine is CC1C(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CC=CC1c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine?
The InChIKey is FPTHAWYOYLVWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-39-49(30-15-31-50(39)45-32-33-55-53-28-9-8-26-51(53)52-27-10-11-29-54(52)56(55)37-45)44-22-14-24-47(36-44)58-38-57(46-23-12-20-42(34-46)40-16-4-2-5-17-40)60-59(61-58)48-25-13-21-43(35-48)41-18-6-3-7-19-41/h2-39,50H,1H3.
What are the key properties of 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine?
4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine has a molecular weight of 779.00 g/mol, XLogP of 15.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methyl-5-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 167149487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).