4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile

C49H31F2N5 — CID 135247155

IUPAC4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile
SMILESCN1C(c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)ccc2-3)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C49H31F2N5/c1-56-47(36-10-6-3-7-11-36)54-46(35-8-4-2-5-9-35)55-48(56)38-21-23-43-42-22-20-37(27-44(42)49(50,51)45(43)28-38)41-25-39(33-16-12-31(29-52)13-17-33)24-40(26-41)34-18-14-32(30-53)15-19-34/h2-28,47H,1H3
InChIKeyWUOYFRIORAZUFR-UHFFFAOYSA-N
MW727.82 g/mol
LogP11.39
Rot. Bonds6

About 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile

4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile (PubChem CID 135247155) has the molecular formula C49H31F2N5 and a molecular weight of 727.82 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile
PubChem CID135247155
Molecular FormulaC49H31F2N5
Molecular Weight727.82 g/mol
Exact Mass727.25
IUPAC Name4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile
SMILESCN1C(c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)ccc2-3)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C49H31F2N5/c1-56-47(36-10-6-3-7-11-36)54-46(35-8-4-2-5-9-35)55-48(56)38-21-23-43-42-22-20-37(27-44(42)49(50,51)45(43)28-38)41-25-39(33-16-12-31(29-52)13-17-33)24-40(26-41)34-18-14-32(30-53)15-19-34/h2-28,47H,1H3
InChIKeyWUOYFRIORAZUFR-UHFFFAOYSA-N
XLogP11.39
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-2-(3-phenylphenyl)-2H-1,3,5-triazin-4-yl]benzonitrile
CID 163672224
4-(4-chlorophenyl)-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 170004068
2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 146647308
2-[4-[7-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139551278
3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 142425096
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile
CID 153275974
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
CID 138601064
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile (CID 135247155) is 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile is CN1C(c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)ccc2-3)=NC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile?
The InChIKey is WUOYFRIORAZUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F2N5/c1-56-47(36-10-6-3-7-11-36)54-46(35-8-4-2-5-9-35)55-48(56)38-21-23-43-42-22-20-37(27-44(42)49(50,51)45(43)28-38)41-25-39(33-16-12-31(29-52)13-17-33)24-40(26-41)34-18-14-32(30-53)15-19-34/h2-28,47H,1H3.
What are the key properties of 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile has a molecular weight of 727.82 g/mol, XLogP of 11.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-5-[9,9-difluoro-7-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 135247155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).