4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine

C64H46N2 — CID 154987174

IUPAC4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
SMILESC1=CCCC(c2cccc(-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4)n3)c2)=C1
InChIInChI=1S/C64H46N2/c1-7-22-45(23-8-1)53-34-21-35-54(42-53)59-44-60(56-37-20-19-36-55(56)46-24-9-2-10-25-46)66-64(65-59)52-40-38-48(39-41-52)58-43-57(47-26-11-3-12-27-47)61(49-28-13-4-14-29-49)63(51-32-17-6-18-33-51)62(58)50-30-15-5-16-31-50/h1-7,9-22,24-44H,8,23H2
InChIKeyPOIMCOUJUJJQGJ-UHFFFAOYSA-N
MW843.09 g/mol
LogP17.21
Rot. Bonds10

About 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine (PubChem CID 154987174) has the molecular formula C64H46N2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
PubChem CID154987174
Molecular FormulaC64H46N2
Molecular Weight843.09 g/mol
Exact Mass842.37
IUPAC Name4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
SMILESC1=CCCC(c2cccc(-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4)n3)c2)=C1
InChIInChI=1S/C64H46N2/c1-7-22-45(23-8-1)53-34-21-35-54(42-53)59-44-60(56-37-20-19-36-55(56)46-24-9-2-10-25-46)66-64(65-59)52-40-38-48(39-41-52)58-43-57(47-26-11-3-12-27-47)61(49-28-13-4-14-29-49)63(51-32-17-6-18-33-51)62(58)50-30-15-5-16-31-50/h1-7,9-22,24-44H,8,23H2
InChIKeyPOIMCOUJUJJQGJ-UHFFFAOYSA-N
XLogP17.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-bis(3-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4,6-bis(4-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4-(3,5-diphenylphenyl)-6-phenyl-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4-(2-phenylphenyl)-6-(3-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 157177421
4,6-diphenyl-2-[3-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647988
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
2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4,6-diphenylpyrimidine
CID 118314536
2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine
CID 167132857
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
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
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
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
2-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidine
CID 118314131
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine (CID 154987174) is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine is C1=CCCC(c2cccc(-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)cc4)n3)c2)=C1.
What is the InChIKey of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The InChIKey is POIMCOUJUJJQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2/c1-7-22-45(23-8-1)53-34-21-35-54(42-53)59-44-60(56-37-20-19-36-55(56)46-24-9-2-10-25-46)66-64(65-59)52-40-38-48(39-41-52)58-43-57(47-26-11-3-12-27-47)61(49-28-13-4-14-29-49)63(51-32-17-6-18-33-51)62(58)50-30-15-5-16-31-50/h1-7,9-22,24-44H,8,23H2.
What are the key properties of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine has a molecular weight of 843.09 g/mol, XLogP of 17.21, 10 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-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 154987174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).