4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine

C60H48N2 — CID 155372343

IUPAC4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine
SMILESC1=CCCC(C(c2ccccc2)(c2ccccc2)c2cccc(-c3cc(C4=CC(C(c5ccccc5)(c5ccccc5)c5ccccc5)=CCC4)nc(-c4ccccc4)n3)c2)=C1
InChIInChI=1S/C60H48N2/c1-8-24-45(25-9-1)58-61-56(46-26-22-40-54(42-46)59(48-28-10-2-11-29-48,49-30-12-3-13-31-49)50-32-14-4-15-33-50)44-57(62-58)47-27-23-41-55(43-47)60(51-34-16-5-17-35-51,52-36-18-6-19-37-52)53-38-20-7-21-39-53/h1-20,23-25,27-38,40-44H,21-22,26,39H2
InChIKeyLQTGFJZJJPPTEP-UHFFFAOYSA-N
MW797.06 g/mol
LogP14.56
Rot. Bonds11

About 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine

4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine (PubChem CID 155372343) has the molecular formula C60H48N2 and a molecular weight of 797.06 g/mol. Its IUPAC name is 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine
PubChem CID155372343
Molecular FormulaC60H48N2
Molecular Weight797.06 g/mol
Exact Mass796.38
IUPAC Name4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine
SMILESC1=CCCC(C(c2ccccc2)(c2ccccc2)c2cccc(-c3cc(C4=CC(C(c5ccccc5)(c5ccccc5)c5ccccc5)=CCC4)nc(-c4ccccc4)n3)c2)=C1
InChIInChI=1S/C60H48N2/c1-8-24-45(25-9-1)58-61-56(46-26-22-40-54(42-46)59(48-28-10-2-11-29-48,49-30-12-3-13-31-49)50-32-14-4-15-33-50)44-57(62-58)47-27-23-41-55(43-47)60(51-34-16-5-17-35-51,52-36-18-6-19-37-52)53-38-20-7-21-39-53/h1-20,23-25,27-38,40-44H,21-22,26,39H2
InChIKeyLQTGFJZJJPPTEP-UHFFFAOYSA-N
XLogP14.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[3-[2-phenyl-6-(3-tritylphenyl)pyrimidin-4-yl]phenyl]silane
CID 176640932
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987174
2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
CID 146332174
[cyclohexa-1,3-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)-phenylmethyl]benzene
CID 91587028
4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 145110724
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144
2-[3-cyclohexa-1,3-dien-1-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-6-[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 166649509
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2-cyclohexa-1,3-dien-1-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 129171468
9-phenyl-3-[6-phenyl-2-(3-tritylphenyl)pyrimidin-4-yl]carbazole
CID 162701565
6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
CID 155475766

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine?
The IUPAC name of 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine (CID 155372343) is 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine.
What is the SMILES notation for 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine?
The canonical SMILES for 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine is C1=CCCC(C(c2ccccc2)(c2ccccc2)c2cccc(-c3cc(C4=CC(C(c5ccccc5)(c5ccccc5)c5ccccc5)=CCC4)nc(-c4ccccc4)n3)c2)=C1.
What is the InChIKey of 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine?
The InChIKey is LQTGFJZJJPPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2/c1-8-24-45(25-9-1)58-61-56(46-26-22-40-54(42-46)59(48-28-10-2-11-29-48,49-30-12-3-13-31-49)50-32-14-4-15-33-50)44-57(62-58)47-27-23-41-55(43-47)60(51-34-16-5-17-35-51,52-36-18-6-19-37-52)53-38-20-7-21-39-53/h1-20,23-25,27-38,40-44H,21-22,26,39H2.
What are the key properties of 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine?
4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine has a molecular weight of 797.06 g/mol, XLogP of 14.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexa-1,3-dien-1-yl(diphenyl)methyl]phenyl]-2-phenyl-6-(3-tritylcyclohexa-1,3-dien-1-yl)pyrimidine is sourced from PubChem (CID 155372343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).