2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile

C44H31N3 — CID 168836979

IUPAC2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)c3)cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-20-12-11-19-37(39)38-22-21-31(26-40(38)44)34-23-33(29-13-5-3-6-14-29)24-35(25-34)43-46-41(30-15-7-4-8-16-30)27-42(47-43)36-18-10-9-17-32(36)28-45/h3-27H,1-2H3
InChIKeyQFRATBVYQLOMGX-UHFFFAOYSA-N
MW601.75 g/mol
LogP10.99
Rot. Bonds5

About 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile

2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 168836979) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID168836979
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)c3)cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-20-12-11-19-37(39)38-22-21-31(26-40(38)44)34-23-33(29-13-5-3-6-14-29)24-35(25-34)43-46-41(30-15-7-4-8-16-30)27-42(47-43)36-18-10-9-17-32(36)28-45/h3-27H,1-2H3
InChIKeyQFRATBVYQLOMGX-UHFFFAOYSA-N
XLogP10.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 510.99
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-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 168836971
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 169294673
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
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 167344491
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
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
4-[4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776847
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile (CID 168836979) is 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)c3)cc21.
What is the InChIKey of 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is QFRATBVYQLOMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-20-12-11-19-37(39)38-22-21-31(26-40(38)44)34-23-33(29-13-5-3-6-14-29)24-35(25-34)43-46-41(30-15-7-4-8-16-30)27-42(47-43)36-18-10-9-17-32(36)28-45/h3-27H,1-2H3.
What are the key properties of 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 601.75 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 168836979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).