4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile

C50H35N3 — CID 155765185

IUPAC4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c2-c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C50H35N3/c1-50(2)43-19-10-9-18-42(43)48-44(50)29-28-41(47(48)40-17-11-16-39(30-40)34-22-20-33(32-51)21-23-34)35-24-26-37(27-25-35)46-31-45(36-12-5-3-6-13-36)52-49(53-46)38-14-7-4-8-15-38/h3-31H,1-2H3
InChIKeyMPAHVNCPNADXMV-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.66
Rot. Bonds6

About 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile

4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile (PubChem CID 155765185) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
PubChem CID155765185
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c2-c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C50H35N3/c1-50(2)43-19-10-9-18-42(43)48-44(50)29-28-41(47(48)40-17-11-16-39(30-40)34-22-20-33(32-51)21-23-34)35-24-26-37(27-25-35)46-31-45(36-12-5-3-6-13-36)52-49(53-46)38-14-7-4-8-15-38/h3-31H,1-2H3
InChIKeyMPAHVNCPNADXMV-UHFFFAOYSA-N
XLogP12.66
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile
CID 166796708
9,9-dimethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile;9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile;7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 163578084
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
CID 155765144
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272139
7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138749717
4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 176793282
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765165
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile (CID 155765185) is 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile is CC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c2-c1cccc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile?
The InChIKey is MPAHVNCPNADXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)43-19-10-9-18-42(43)48-44(50)29-28-41(47(48)40-17-11-16-39(30-40)34-22-20-33(32-51)21-23-34)35-24-26-37(27-25-35)46-31-45(36-12-5-3-6-13-36)52-49(53-46)38-14-7-4-8-15-38/h3-31H,1-2H3.
What are the key properties of 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile?
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile has a molecular weight of 677.85 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155765185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).