2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine

C53H41N3 — CID 145384245

IUPAC2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
SMILESC1=CC(c2cc(-c3cc(-c4ccncc4)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(C3=CCCCC3)n2)CC=C1c1ccccc1
InChIInChI=1S/C53H41N3/c1-4-14-36(15-5-1)37-24-26-39(27-25-37)49-35-50(56-53(55-49)41-18-8-3-9-19-41)43-32-42(38-28-30-54-31-29-38)33-44(34-43)52-47-22-12-10-20-45(47)51(40-16-6-2-7-17-40)46-21-11-13-23-48(46)52/h1-2,4-7,10-18,20-26,28-35,39H,3,8-9,19,27H2
InChIKeyKDZHMRNKYVMVEG-UHFFFAOYSA-N
MW719.93 g/mol
LogP13.93
Rot. Bonds7

About 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine

2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine (PubChem CID 145384245) has the molecular formula C53H41N3 and a molecular weight of 719.93 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
PubChem CID145384245
Molecular FormulaC53H41N3
Molecular Weight719.93 g/mol
Exact Mass719.33
IUPAC Name2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
SMILESC1=CC(c2cc(-c3cc(-c4ccncc4)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(C3=CCCCC3)n2)CC=C1c1ccccc1
InChIInChI=1S/C53H41N3/c1-4-14-36(15-5-1)37-24-26-39(27-25-37)49-35-50(56-53(55-49)41-18-8-3-9-19-41)43-32-42(38-28-30-54-31-29-38)33-44(34-43)52-47-22-12-10-20-45(47)51(40-16-6-2-7-17-40)46-21-11-13-23-48(46)52/h1-2,4-7,10-18,20-26,28-35,39H,3,8-9,19,27H2
InChIKeyKDZHMRNKYVMVEG-UHFFFAOYSA-N
XLogP13.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 513.93
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

4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314097
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 118314002
8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325314
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole
CID 167147132
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
4-phenyl-2-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130461803
2-[4-[4-methyl-3-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 130380039
9-(cycloocten-1-yl)-10-naphthalen-2-ylanthracene
CID 123875483
8-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]cyclohexa-1,5-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325317

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine?
The IUPAC name of 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine (CID 145384245) is 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine is C1=CC(c2cc(-c3cc(-c4ccncc4)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(C3=CCCCC3)n2)CC=C1c1ccccc1.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine?
The InChIKey is KDZHMRNKYVMVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N3/c1-4-14-36(15-5-1)37-24-26-39(27-25-37)49-35-50(56-53(55-49)41-18-8-3-9-19-41)43-32-42(38-28-30-54-31-29-38)33-44(34-43)52-47-22-12-10-20-45(47)51(40-16-6-2-7-17-40)46-21-11-13-23-48(46)52/h1-2,4-7,10-18,20-26,28-35,39H,3,8-9,19,27H2.
What are the key properties of 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine?
2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine has a molecular weight of 719.93 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine is sourced from PubChem (CID 145384245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).