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

C51H37N3 — CID 170005279

IUPAC4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine
SMILESC1=C(C2=NC(c3ccc4ccccc4c3)=CC(c3ccc(-c4cccnc4)cc3)N2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C51H37N3/c1-2-12-37(13-3-1)49-43-16-6-8-18-45(43)50(46-19-9-7-17-44(46)49)38-25-27-39(28-26-38)51-53-47(36-23-20-35(21-24-36)42-15-10-30-52-33-42)32-48(54-51)41-29-22-34-11-4-5-14-40(34)31-41/h1-25,27,29-33,47H,26,28H2,(H,53,54)
InChIKeyCMJHYEGKNWUAFE-UHFFFAOYSA-N
MW691.88 g/mol
LogP12.76
Rot. Bonds6

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

4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine (PubChem CID 170005279) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine
PubChem CID170005279
Molecular FormulaC51H37N3
Molecular Weight691.88 g/mol
Exact Mass691.30
IUPAC Name4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine
SMILESC1=C(C2=NC(c3ccc4ccccc4c3)=CC(c3ccc(-c4cccnc4)cc3)N2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C51H37N3/c1-2-12-37(13-3-1)49-43-16-6-8-18-45(43)50(46-19-9-7-17-44(46)49)38-25-27-39(28-26-38)51-53-47(36-23-20-35(21-24-36)42-15-10-30-52-33-42)32-48(54-51)41-29-22-34-11-4-5-14-40(34)31-41/h1-25,27,29-33,47H,26,28H2,(H,53,54)
InChIKeyCMJHYEGKNWUAFE-UHFFFAOYSA-N
XLogP12.76
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582
4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130461803
3-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]pyridine
CID 58963342
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyridine
CID 58592230
3-[4-(3-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)phenyl]pyridine
CID 155052921
2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155203939
10-(4-naphthalen-2-ylphenyl)-5-phenylbenzo[g]isoquinoline
CID 59183268
7-naphthalen-2-yl-5,10-bis(4-phenylphenyl)benzo[g]isoquinoline
CID 59183030
7-(10-naphthalen-2-ylanthracen-9-yl)-5,10-diphenylbenzo[g]isoquinoline
CID 59182917
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-pyridin-3-ylpyridine
CID 89001174
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]pyridine
CID 88551707
3-[4-[10-(3-pyridin-3-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine
CID 118564006

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine?
The IUPAC name of 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine (CID 170005279) is 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine is C1=C(C2=NC(c3ccc4ccccc4c3)=CC(c3ccc(-c4cccnc4)cc3)N2)CCC(c2c3ccccc3c(-c3ccccc3)c3ccccc23)=C1.
What is the InChIKey of 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine?
The InChIKey is CMJHYEGKNWUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-2-12-37(13-3-1)49-43-16-6-8-18-45(43)50(46-19-9-7-17-44(46)49)38-25-27-39(28-26-38)51-53-47(36-23-20-35(21-24-36)42-15-10-30-52-33-42)32-48(54-51)41-29-22-34-11-4-5-14-40(34)31-41/h1-25,27,29-33,47H,26,28H2,(H,53,54).
What are the key properties of 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine?
4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine has a molecular weight of 691.88 g/mol, XLogP of 12.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)-1,6-dihydropyrimidine is sourced from PubChem (CID 170005279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).