2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine

C41H33N3 — CID 118363119

IUPAC2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2cc(-c3c4ccccc4cc4ccccc34)cc(C3N=C(c4ccccc4)C=C(C4C=CC=CC4)N3)c2)=C1
InChIInChI=1S/C41H33N3/c1-3-13-28(14-4-1)38-27-39(29-15-5-2-6-16-29)44-41(43-38)34-25-32(37-21-11-12-22-42-37)24-33(26-34)40-35-19-9-7-17-30(35)23-31-18-8-10-20-36(31)40/h1-15,17-21,23-27,29,41-42,44H,16,22H2
InChIKeyNSGBBDWIZCTDTP-UHFFFAOYSA-N
MW567.74 g/mol
LogP9.27
Rot. Bonds5

About 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine

2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine (PubChem CID 118363119) has the molecular formula C41H33N3 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
PubChem CID118363119
Molecular FormulaC41H33N3
Molecular Weight567.74 g/mol
Exact Mass567.27
IUPAC Name2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2cc(-c3c4ccccc4cc4ccccc34)cc(C3N=C(c4ccccc4)C=C(C4C=CC=CC4)N3)c2)=C1
InChIInChI=1S/C41H33N3/c1-3-13-28(14-4-1)38-27-39(29-15-5-2-6-16-29)44-41(43-38)34-25-32(37-21-11-12-22-42-37)24-33(26-34)40-35-19-9-7-17-30(35)23-31-18-8-10-20-36(31)40/h1-15,17-21,23-27,29,41-42,44H,16,22H2
InChIKeyNSGBBDWIZCTDTP-UHFFFAOYSA-N
XLogP9.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 59.27
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-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 118363110
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 118363115
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 130184177
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
CID 121441156
(4R)-2-[5-[4-(1,2-dihydropyridin-6-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-4,5-dihydropyrimidine
CID 134444970
2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline
CID 118552133
7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 134559457
9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 143848226
4,6-diphenyl-2-[4-(5'-phenylspiro[4,4a-dihydrofluorene-9,11'-benzo[b]fluorene]-2'-yl)-4,4a-dihydronaphthalen-1-yl]-1,2-dihydropyrimidine
CID 170412044
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
4-(3-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)-1,2-dihydropyrimidine
CID 145302608

Frequently Asked Questions

What is the IUPAC name of 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine?
The IUPAC name of 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) is 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine is C1=CCNC(c2cc(-c3c4ccccc4cc4ccccc34)cc(C3N=C(c4ccccc4)C=C(C4C=CC=CC4)N3)c2)=C1.
What is the InChIKey of 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine?
The InChIKey is NSGBBDWIZCTDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3/c1-3-13-28(14-4-1)38-27-39(29-15-5-2-6-16-29)44-41(43-38)34-25-32(37-21-11-12-22-42-37)24-33(26-34)40-35-19-9-7-17-30(35)23-31-18-8-10-20-36(31)40/h1-15,17-21,23-27,29,41-42,44H,16,22H2.
What are the key properties of 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine?
2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine has a molecular weight of 567.74 g/mol, XLogP of 9.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 118363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).