2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

C48H35N3 — CID 169294673

IUPAC2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccncc6)cc5)n4)c3)cc21
InChIInChI=1S/C48H35N3/c1-48(2)43-16-10-9-15-41(43)42-22-21-37(30-44(42)48)39-27-38(32-11-5-3-6-12-32)28-40(29-39)47-50-45(35-13-7-4-8-14-35)31-46(51-47)36-19-17-33(18-20-36)34-23-25-49-26-24-34/h3-31H,1-2H3
InChIKeyNSEWCGXWESAJIO-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.18
Rot. Bonds6

About 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 169294673) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID169294673
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccncc6)cc5)n4)c3)cc21
InChIInChI=1S/C48H35N3/c1-48(2)43-16-10-9-15-41(43)42-22-21-37(30-44(42)48)39-27-38(32-11-5-3-6-12-32)28-40(29-39)47-50-45(35-13-7-4-8-14-35)31-46(51-47)36-19-17-33(18-20-36)34-23-25-49-26-24-34/h3-31H,1-2H3
InChIKeyNSEWCGXWESAJIO-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyridine;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyridine;2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 158944197
2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 168836979
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 167344491
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162132330
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
3-[3-[3-(9,9-dimethylfluoren-2-yl)-5-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylpyridine
CID 164785748
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-1-carbonitrile
CID 171421544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 169294673) is 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccncc6)cc5)n4)c3)cc21.
What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is NSEWCGXWESAJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-48(2)43-16-10-9-15-41(43)42-22-21-37(30-44(42)48)39-27-38(32-11-5-3-6-12-32)28-40(29-39)47-50-45(35-13-7-4-8-14-35)31-46(51-47)36-19-17-33(18-20-36)34-23-25-49-26-24-34/h3-31H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 653.83 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 169294673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).