3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine

C59H44N2 — CID 155299614

IUPAC3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine
SMILESCN1C(c2cccc(-c3ccccc3)c2)CC(c2ccccc2-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)=NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H44N2/c1-61-58(47-25-15-21-42(36-47)40-17-4-2-5-18-40)39-57(60-59(61)48-26-16-22-43(37-48)41-19-6-3-7-20-41)55-32-13-8-27-49(55)46-24-14-23-44(35-46)45-33-34-54-52-30-10-9-28-50(52)51-29-11-12-31-53(51)56(54)38-45/h2-38,58-59H,39H2,1H3
InChIKeyIRKKCKJEWXLLRM-UHFFFAOYSA-N
MW781.02 g/mol
LogP15.38
Rot. Bonds7

About 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine

3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine (PubChem CID 155299614) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine.

Molecular Properties

Compound Name3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine
PubChem CID155299614
Molecular FormulaC59H44N2
Molecular Weight781.02 g/mol
Exact Mass780.35
IUPAC Name3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine
SMILESCN1C(c2cccc(-c3ccccc3)c2)CC(c2ccccc2-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)=NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H44N2/c1-61-58(47-25-15-21-42(36-47)40-17-4-2-5-18-40)39-57(60-59(61)48-26-16-22-43(37-48)41-19-6-3-7-20-41)55-32-13-8-27-49(55)46-24-14-23-44(35-46)45-33-34-54-52-30-10-9-28-50(52)51-29-11-12-31-53(51)56(54)38-45/h2-38,58-59H,39H2,1H3
InChIKeyIRKKCKJEWXLLRM-UHFFFAOYSA-N
XLogP15.38
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 515.38
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

2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-[3-(9H-fluoren-9-yl)phenyl]triphenylene
CID 162204348
9-phenyl-1-(3-triphenylen-2-ylphenyl)carbazole
CID 118014216
3-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 158212129
2-(3-phenylphenyl)-4-(2-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 137389366
2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
CID 157304937
2,11-bis(4-methylphenyl)-6-phenyltriphenylene;2,6-bis[3-(3-phenylphenyl)phenyl]triphenylene;2,7-bis[2-(2-phenylphenyl)phenyl]triphenylene;2,11-bis[2-(3-phenylphenyl)phenyl]triphenylene;2,3,6,11-tetrakis(2-methylphenyl)-7,10-bis(2-methyl-4-phenylphenyl)triphenylene;2,6,10-tris(3-phenylphenyl)triphenylene
CID 160949121

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine?
The IUPAC name of 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine (CID 155299614) is 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine.
What is the SMILES notation for 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine?
The canonical SMILES for 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine is CN1C(c2cccc(-c3ccccc3)c2)CC(c2ccccc2-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)=NC1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine?
The InChIKey is IRKKCKJEWXLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2/c1-61-58(47-25-15-21-42(36-47)40-17-4-2-5-18-40)39-57(60-59(61)48-26-16-22-43(37-48)41-19-6-3-7-20-41)55-32-13-8-27-49(55)46-24-14-23-44(35-46)45-33-34-54-52-30-10-9-28-50(52)51-29-11-12-31-53(51)56(54)38-45/h2-38,58-59H,39H2,1H3.
What are the key properties of 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine?
3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine has a molecular weight of 781.02 g/mol, XLogP of 15.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine is sourced from PubChem (CID 155299614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).