2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine

C43H31N3 — CID 129043998

IUPAC2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESC1=CC(c2cnc(-c3ccc(-c4cccc5ccccc45)cc3)nc2-c2ccc(-c3cccnc3)cc2)=CC(c2ccccc2)C1
InChIInChI=1S/C43H31N3/c1-2-9-30(10-3-1)36-13-6-14-37(27-36)41-29-45-43(46-42(41)34-22-18-31(19-23-34)38-15-8-26-44-28-38)35-24-20-33(21-25-35)40-17-7-12-32-11-4-5-16-39(32)40/h1-12,14-29,36H,13H2
InChIKeyJCZMGGVLURFBTH-UHFFFAOYSA-N
MW589.74 g/mol
LogP10.82
Rot. Bonds6

About 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine

2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 129043998) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID129043998
Molecular FormulaC43H31N3
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC Name2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESC1=CC(c2cnc(-c3ccc(-c4cccc5ccccc45)cc3)nc2-c2ccc(-c3cccnc3)cc2)=CC(c2ccccc2)C1
InChIInChI=1S/C43H31N3/c1-2-9-30(10-3-1)36-13-6-14-37(27-36)41-29-45-43(46-42(41)34-22-18-31(19-23-34)38-15-8-26-44-28-38)35-24-20-33(21-25-35)40-17-7-12-32-11-4-5-16-39(32)40/h1-12,14-29,36H,13H2
InChIKeyJCZMGGVLURFBTH-UHFFFAOYSA-N
XLogP10.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477455
2-naphthalen-1-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-phenanthren-9-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158275338
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158785244
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-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-naphthalen-1-ylquinazoline
CID 163860497
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 161010123
2-(9,10-diphenylanthracen-2-yl)-5-pyridin-3-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 162774199
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168483
4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 129303120
1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159251404
2-ethyl-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078621
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine (CID 129043998) is 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine is C1=CC(c2cnc(-c3ccc(-c4cccc5ccccc45)cc3)nc2-c2ccc(-c3cccnc3)cc2)=CC(c2ccccc2)C1.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is JCZMGGVLURFBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-2-9-30(10-3-1)36-13-6-14-37(27-36)41-29-45-43(46-42(41)34-22-18-31(19-23-34)38-15-8-26-44-28-38)35-24-20-33(21-25-35)40-17-7-12-32-11-4-5-16-39(32)40/h1-12,14-29,36H,13H2.
What are the key properties of 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine?
2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 589.74 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 129043998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).