4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine

C47H34N2 — CID 167149257

IUPAC4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
SMILESCC1C=CC=C(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)n2)C1
InChIInChI=1S/C47H34N2/c1-31-14-13-17-34(28-31)46-30-45(32-15-3-2-4-16-32)48-47(49-46)43-25-12-11-23-40(43)36-19-6-5-18-35(36)33-26-27-42-39-22-8-7-20-37(39)38-21-9-10-24-41(38)44(42)29-33/h2-27,29-31H,28H2,1H3
InChIKeyDVNSIJBRNULKQO-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.58
Rot. Bonds5

About 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine

4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine (PubChem CID 167149257) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
PubChem CID167149257
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
SMILESCC1C=CC=C(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)n2)C1
InChIInChI=1S/C47H34N2/c1-31-14-13-17-34(28-31)46-30-45(32-15-3-2-4-16-32)48-47(49-46)43-25-12-11-23-40(43)36-19-6-5-18-35(36)33-26-27-42-39-22-8-7-20-37(39)38-21-9-10-24-41(38)44(42)29-33/h2-27,29-31H,28H2,1H3
InChIKeyDVNSIJBRNULKQO-UHFFFAOYSA-N
XLogP12.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 512.58
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-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166797282
2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 139517765
5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]
CID 142481743
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
2-[4-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[3,2-c]quinoline
CID 146497793
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine
CID 167149498
2-phenyl-4,6-bis[2-[2-(4-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[2-(4-phenylphenyl)phenyl]pyrimidine
CID 158882806
2-[3-(4-bromophenyl)phenyl]-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazine
CID 163916839
2-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]xanthen-9-one
CID 149482909
2-phenyl-4,7-di(propan-2-yl)-9-[2-(2-triphenylen-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 168853228

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine (CID 167149257) is 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine is CC1C=CC=C(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)n2)C1.
What is the InChIKey of 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine?
The InChIKey is DVNSIJBRNULKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-31-14-13-17-34(28-31)46-30-45(32-15-3-2-4-16-32)48-47(49-46)43-25-12-11-23-40(43)36-19-6-5-18-35(36)33-26-27-42-39-22-8-7-20-37(39)38-21-9-10-24-41(38)44(42)29-33/h2-27,29-31H,28H2,1H3.
What are the key properties of 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine?
4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine has a molecular weight of 626.80 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 167149257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).