4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine

C47H33N3 — CID 130461803

IUPAC4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESC1=C(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccnc4)cc3)n2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C47H33N3/c1-3-12-33(13-4-1)43-30-44(34-23-21-32(22-24-34)38-16-11-29-48-31-38)50-47(49-43)37-27-25-36(26-28-37)46-41-19-9-7-17-39(41)45(35-14-5-2-6-15-35)40-18-8-10-20-42(40)46/h1-25,27,29-31H,26,28H2
InChIKeyDDEQFBARHHALJT-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.11
Rot. Bonds6

About 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine

4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130461803) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130461803
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESC1=C(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccnc4)cc3)n2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C47H33N3/c1-3-12-33(13-4-1)43-30-44(34-23-21-32(22-24-34)38-16-11-29-48-31-38)50-47(49-43)37-27-25-36(26-28-37)46-41-19-9-7-17-39(41)45(35-14-5-2-6-15-35)40-18-8-10-20-42(40)46/h1-25,27,29-31H,26,28H2
InChIKeyDDEQFBARHHALJT-UHFFFAOYSA-N
XLogP12.11
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129084345
2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155203939
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 118314136
2-phenyl-4-(4-phenylphenyl)-6-[4-(4-pyridin-3-ylnaphthalen-1-yl)naphthalen-1-yl]pyrimidine
CID 165168509
3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 130461803) is 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine is C1=C(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccnc4)cc3)n2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1.
What is the InChIKey of 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DDEQFBARHHALJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-3-12-33(13-4-1)43-30-44(34-23-21-32(22-24-34)38-16-11-29-48-31-38)50-47(49-43)37-27-25-36(26-28-37)46-41-19-9-7-17-39(41)45(35-14-5-2-6-15-35)40-18-8-10-20-42(40)46/h1-25,27,29-31H,26,28H2.
What are the key properties of 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 639.80 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130461803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).