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

C64H44N6 — CID 146332174

IUPAC2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4nc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5n4)cc3)n2)=C1
InChIInChI=1S/C64H44N6/c1-7-19-43(20-8-1)53-39-54(44-21-9-2-10-22-44)61-55(40-53)60(49-35-31-47(32-36-49)58-41-56(45-23-11-3-12-24-45)65-62(67-58)50-27-15-5-16-28-50)69-64(70-61)52-37-33-48(34-38-52)59-42-57(46-25-13-4-14-26-46)66-63(68-59)51-29-17-6-18-30-51/h1-17,19-29,31-42H,18,30H2
InChIKeyNOXDOGJIZGCNOG-UHFFFAOYSA-N
MW897.10 g/mol
LogP15.95
Rot. Bonds10

About 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

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 (PubChem CID 146332174) has the molecular formula C64H44N6 and a molecular weight of 897.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
PubChem CID146332174
Molecular FormulaC64H44N6
Molecular Weight897.10 g/mol
Exact Mass896.36
IUPAC Name2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4nc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5n4)cc3)n2)=C1
InChIInChI=1S/C64H44N6/c1-7-19-43(20-8-1)53-39-54(44-21-9-2-10-22-44)61-55(40-53)60(49-35-31-47(32-36-49)58-41-56(45-23-11-3-12-24-45)65-62(67-58)50-27-15-5-16-28-50)69-64(70-61)52-37-33-48(34-38-52)59-42-57(46-25-13-4-14-26-46)66-63(68-59)51-29-17-6-18-30-51/h1-17,19-29,31-42H,18,30H2
InChIKeyNOXDOGJIZGCNOG-UHFFFAOYSA-N
XLogP15.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.10
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6,8-tetraphenylquinazoline
CID 143301080
2,4-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-dinaphthalen-1-ylquinazoline;2,4-bis[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,8-dinaphthalen-1-ylquinazoline;2,4-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,8-dinaphthalen-1-ylquinazoline;2-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-dinaphthalen-1-ylquinazoline
CID 157156719
2-cyclohexa-1,3-dien-1-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 129171468
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
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
4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline
CID 166715752
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
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
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
9-[4-[2-(4-acridin-9-ylphenyl)-6,8-di(triphenylen-2-yl)quinazolin-4-yl]phenyl]acridine;2,4-bis[4-(4-phenylquinolin-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline;4-[2-(4-cyanophenyl)-6,8-di(triphenylen-2-yl)quinazolin-4-yl]benzonitrile;4-[4-[2-[4-(4-cyanophenyl)phenyl]-6,8-di(triphenylen-2-yl)quinazolin-4-yl]phenyl]benzonitrile
CID 159272483
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
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4nc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5n4)cc3)n2)=C1.
What is the InChIKey of 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?
The InChIKey is NOXDOGJIZGCNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N6/c1-7-19-43(20-8-1)53-39-54(44-21-9-2-10-22-44)61-55(40-53)60(49-35-31-47(32-36-49)58-41-56(45-23-11-3-12-24-45)65-62(67-58)50-27-15-5-16-28-50)69-64(70-61)52-37-33-48(34-38-52)59-42-57(46-25-13-4-14-26-46)66-63(68-59)51-29-17-6-18-30-51/h1-17,19-29,31-42H,18,30H2.
What are the key properties of 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?
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 has a molecular weight of 897.10 g/mol, XLogP of 15.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146332174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).