2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C56H39N3 — CID 134320822

IUPAC2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)C=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC1
InChIInChI=1S/C56H39N3/c1-56(31-29-38(30-32-56)43-27-28-51-49-16-5-4-14-47(49)48-15-6-7-17-50(48)52(51)34-43)55-58-53(41-23-19-37(20-24-41)44-12-9-33-57-36-44)35-54(59-55)42-25-21-40(22-26-42)46-18-8-11-39-10-2-3-13-45(39)46/h2-31,33-36H,32H2,1H3
InChIKeyVUGODOHQRDQXGG-UHFFFAOYSA-N
MW753.95 g/mol
LogP14.45
Rot. Bonds6

About 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 134320822) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID134320822
Molecular FormulaC56H39N3
Molecular Weight753.95 g/mol
Exact Mass753.31
IUPAC Name2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)C=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC1
InChIInChI=1S/C56H39N3/c1-56(31-29-38(30-32-56)43-27-28-51-49-16-5-4-14-47(49)48-15-6-7-17-50(48)52(51)34-43)55-58-53(41-23-19-37(20-24-41)44-12-9-33-57-36-44)35-54(59-55)42-25-21-40(22-26-42)46-18-8-11-39-10-2-3-13-45(39)46/h2-31,33-36H,32H2,1H3
InChIKeyVUGODOHQRDQXGG-UHFFFAOYSA-N
XLogP14.45
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine with MolForge

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Related Compounds

4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 121477553
2-(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)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130268432
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
2-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyridine
CID 134320914
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
4-phenyl-6-(2-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 130264541

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 134320822) is 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)C=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC1.
What is the InChIKey of 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is VUGODOHQRDQXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(31-29-38(30-32-56)43-27-28-51-49-16-5-4-14-47(49)48-15-6-7-17-50(48)52(51)34-43)55-58-53(41-23-19-37(20-24-41)44-12-9-33-57-36-44)35-54(59-55)42-25-21-40(22-26-42)46-18-8-11-39-10-2-3-13-45(39)46/h2-31,33-36H,32H2,1H3.
What are the key properties of 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 753.95 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 134320822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).