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

C47H34N2 — CID 166797282

IUPAC2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=C(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1
InChIInChI=1S/C47H34N2/c1-31-25-37(28-38(26-31)35-23-24-43-41-21-9-8-19-39(41)40-20-10-11-22-42(40)44(43)29-35)34-17-12-18-36(27-34)47-48-45(32-13-4-2-5-14-32)30-46(49-47)33-15-6-3-7-16-33/h2-25,27-31H,26H2,1H3
InChIKeySKEWXSCQPQKMMZ-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.44
Rot. Bonds5

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

2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 166797282) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID166797282
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=C(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1
InChIInChI=1S/C47H34N2/c1-31-25-37(28-38(26-31)35-23-24-43-41-21-9-8-19-39(41)40-20-10-11-22-42(40)44(43)29-35)34-17-12-18-36(27-34)47-48-45(32-13-4-2-5-14-32)30-46(49-47)33-15-6-3-7-16-33/h2-25,27-31H,26H2,1H3
InChIKeySKEWXSCQPQKMMZ-UHFFFAOYSA-N
XLogP12.44
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 ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine
CID 163811467
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 163629155
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-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 167149257
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 167363721
4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 130267857
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine (CID 166797282) is 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine is CC1C=C(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1.
What is the InChIKey of 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is SKEWXSCQPQKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-31-25-37(28-38(26-31)35-23-24-43-41-21-9-8-19-39(41)40-20-10-11-22-42(40)44(43)29-35)34-17-12-18-36(27-34)47-48-45(32-13-4-2-5-14-32)30-46(49-47)33-15-6-3-7-16-33/h2-25,27-31H,26H2,1H3.
What are the key properties of 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 626.80 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 166797282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).