2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

C41H31N3 — CID 118363110

IUPAC2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2cc(-c3ccc4cc5ccccc5cc4c3)cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)c2)=C1
InChIInChI=1S/C41H31N3/c1-3-11-28(12-4-1)39-27-40(29-13-5-2-6-14-29)44-41(43-39)37-25-35(24-36(26-37)38-17-9-10-20-42-38)33-19-18-32-21-30-15-7-8-16-31(30)22-34(32)23-33/h1-19,21-27,41-43H,20H2
InChIKeyBZLWYHYFRBOMPQ-UHFFFAOYSA-N
MW565.72 g/mol
LogP9.29
Rot. Bonds5

About 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (PubChem CID 118363110) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
PubChem CID118363110
Molecular FormulaC41H31N3
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2cc(-c3ccc4cc5ccccc5cc4c3)cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)c2)=C1
InChIInChI=1S/C41H31N3/c1-3-11-28(12-4-1)39-27-40(29-13-5-2-6-14-29)44-41(43-39)37-25-35(24-36(26-37)38-17-9-10-20-42-38)33-19-18-32-21-30-15-7-8-16-31(30)22-34(32)23-33/h1-19,21-27,41-43H,20H2
InChIKeyBZLWYHYFRBOMPQ-UHFFFAOYSA-N
XLogP9.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 59.29
H-Bond Donors ≤ 52
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-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 130184177
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 118363115
2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
CID 118363119
4-(3-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)-1,2-dihydropyrimidine
CID 145302608
3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
CID 118585090
4-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-phenylphenyl]-2,6-diphenylpyridine
CID 122431199
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
6-(1,2-dihydropyridin-6-yl)-4-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,2-dihydropyrimidine
CID 155443070
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142487970
4,6-diphenyl-2-[4-[2-(4-phenylphenyl)propan-2-yl]phenyl]-1,2-dihydropyrimidine
CID 130392498

Frequently Asked Questions

What is the IUPAC name of 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (CID 118363110) is 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is C1=CCNC(c2cc(-c3ccc4cc5ccccc5cc4c3)cc(C3N=C(c4ccccc4)C=C(c4ccccc4)N3)c2)=C1.
What is the InChIKey of 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The InChIKey is BZLWYHYFRBOMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c1-3-11-28(12-4-1)39-27-40(29-13-5-2-6-14-29)44-41(43-39)37-25-35(24-36(26-37)38-17-9-10-20-42-38)33-19-18-32-21-30-15-7-8-16-31(30)22-34(32)23-33/h1-19,21-27,41-43H,20H2.
What are the key properties of 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine has a molecular weight of 565.72 g/mol, XLogP of 9.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 118363110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).