4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile

C59H36N4O — CID 165376188

IUPAC4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccc7c8c(ccc(-c9ccc(C#N)cc9)c68)-c6ccccc6-7)cc45)n3)cc21
InChIInChI=1S/C59H36N4O/c1-59(2)50-15-9-8-14-44(50)45-23-20-38(31-51(45)59)57-61-56(36-10-4-3-5-11-36)62-58(63-57)39-21-24-46-49-30-37(22-29-52(49)64-53(46)32-39)41-26-28-48-43-13-7-6-12-42(43)47-27-25-40(54(41)55(47)48)35-18-16-34(33-60)17-19-35/h3-32H,1-2H3
InChIKeyPNRNJFIHLGOLPW-UHFFFAOYSA-N
MW816.96 g/mol
LogP15.08
Rot. Bonds5

About 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile

4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376188) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376188
Molecular FormulaC59H36N4O
Molecular Weight816.96 g/mol
Exact Mass816.29
IUPAC Name4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccc7c8c(ccc(-c9ccc(C#N)cc9)c68)-c6ccccc6-7)cc45)n3)cc21
InChIInChI=1S/C59H36N4O/c1-59(2)50-15-9-8-14-44(50)45-23-20-38(31-51(45)59)57-61-56(36-10-4-3-5-11-36)62-58(63-57)39-21-24-46-49-30-37(22-29-52(49)64-53(46)32-39)41-26-28-48-43-13-7-6-12-42(43)47-27-25-40(54(41)55(47)48)35-18-16-34(33-60)17-19-35/h3-32H,1-2H3
InChIKeyPNRNJFIHLGOLPW-UHFFFAOYSA-N
XLogP15.08
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[4-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]phenyl]phenyl]naphthalene-1-carbonitrile
CID 165376308
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 170681346
2-(9,9-dimethylfluoren-2-yl)-4-(9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170681257
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 157195683
4-dibenzofuran-3-yl-6-[3-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 154950195
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171583039
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233115
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 140907327

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile (CID 165376188) is 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccc7c8c(ccc(-c9ccc(C#N)cc9)c68)-c6ccccc6-7)cc45)n3)cc21.
What is the InChIKey of 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is PNRNJFIHLGOLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-59(2)50-15-9-8-14-44(50)45-23-20-38(31-51(45)59)57-61-56(36-10-4-3-5-11-36)62-58(63-57)39-21-24-46-49-30-37(22-29-52(49)64-53(46)32-39)41-26-28-48-43-13-7-6-12-42(43)47-27-25-40(54(41)55(47)48)35-18-16-34(33-60)17-19-35/h3-32H,1-2H3.
What are the key properties of 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile?
4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 816.96 g/mol, XLogP of 15.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).