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

C52H42N4 — CID 156575664

IUPAC4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(C#N)cc7)c46)-c4ccccc4-5)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C52H42N4/c1-51(2,3)38-23-19-36(20-24-38)49-54-48(55-50(56-49)37-21-25-39(26-22-37)52(4,5)6)35-17-15-34(16-18-35)41-28-30-45-43-10-8-7-9-42(43)44-29-27-40(46(41)47(44)45)33-13-11-32(31-53)12-14-33/h7-30H,1-6H3
InChIKeyKTZWROVEYFIZEZ-UHFFFAOYSA-N
MW722.94 g/mol
LogP13.47
Rot. Bonds5

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

4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile (PubChem CID 156575664) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
PubChem CID156575664
Molecular FormulaC52H42N4
Molecular Weight722.94 g/mol
Exact Mass722.34
IUPAC Name4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(C#N)cc7)c46)-c4ccccc4-5)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C52H42N4/c1-51(2,3)38-23-19-36(20-24-38)49-54-48(55-50(56-49)37-21-25-39(26-22-37)52(4,5)6)35-17-15-34(16-18-35)41-28-30-45-43-10-8-7-9-42(43)44-29-27-40(46(41)47(44)45)33-13-11-32(31-53)12-14-33/h7-30H,1-6H3
InChIKeyKTZWROVEYFIZEZ-UHFFFAOYSA-N
XLogP13.47
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile (CID 156575664) is 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile is CC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(C#N)cc7)c46)-c4ccccc4-5)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile?
The InChIKey is KTZWROVEYFIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-51(2,3)38-23-19-36(20-24-38)49-54-48(55-50(56-49)37-21-25-39(26-22-37)52(4,5)6)35-17-15-34(16-18-35)41-28-30-45-43-10-8-7-9-42(43)44-29-27-40(46(41)47(44)45)33-13-11-32(31-53)12-14-33/h7-30H,1-6H3.
What are the key properties of 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile?
4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile has a molecular weight of 722.94 g/mol, XLogP of 13.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 156575664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).