4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile

C52H34N4 — CID 165376143

IUPAC4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc(-c5ccc6c7c(ccc(-c8ccc(C#N)cc8)c57)-c5ccccc5-6)cc4)cc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-32-7-13-39(14-8-32)50-54-51(40-15-9-33(2)10-16-40)56-52(55-50)41-25-21-36(22-26-41)35-19-23-38(24-20-35)43-28-30-47-45-6-4-3-5-44(45)46-29-27-42(48(43)49(46)47)37-17-11-34(31-53)12-18-37/h3-30H,1-2H3
InChIKeyBILXXJLJCUIPQV-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.16
Rot. Bonds6

About 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile

4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376143) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
PubChem CID165376143
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc(-c5ccc6c7c(ccc(-c8ccc(C#N)cc8)c57)-c5ccccc5-6)cc4)cc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-32-7-13-39(14-8-32)50-54-51(40-15-9-33(2)10-16-40)56-52(55-50)41-25-21-36(22-26-41)35-19-23-38(24-20-35)43-28-30-47-45-6-4-3-5-44(45)46-29-27-42(48(43)49(46)47)37-17-11-34(31-53)12-18-37/h3-30H,1-2H3
InChIKeyBILXXJLJCUIPQV-UHFFFAOYSA-N
XLogP13.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 156575664
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376428
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile (CID 165376143) is 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc(-c5ccc6c7c(ccc(-c8ccc(C#N)cc8)c57)-c5ccccc5-6)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The InChIKey is BILXXJLJCUIPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-32-7-13-39(14-8-32)50-54-51(40-15-9-33(2)10-16-40)56-52(55-50)41-25-21-36(22-26-41)35-19-23-38(24-20-35)43-28-30-47-45-6-4-3-5-44(45)46-29-27-42(48(43)49(46)47)37-17-11-34(31-53)12-18-37/h3-30H,1-2H3.
What are the key properties of 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile has a molecular weight of 714.87 g/mol, XLogP of 13.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).