N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C54H40N4 — CID 66598606

IUPACN-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C54H40N4/c1-37-24-30-44(31-25-37)58(45-32-26-38(2)27-33-45)46-34-28-42(29-35-46)54(49-22-11-9-20-47(49)48-21-10-12-23-50(48)54)43-19-13-18-41(36-43)53-56-51(39-14-5-3-6-15-39)55-52(57-53)40-16-7-4-8-17-40/h3-36H,1-2H3
InChIKeyTYVZAJRRLGFJNV-UHFFFAOYSA-N
MW744.94 g/mol
LogP13.32
Rot. Bonds8

About N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 66598606) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID66598606
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC NameN-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C54H40N4/c1-37-24-30-44(31-25-37)58(45-32-26-38(2)27-33-45)46-34-28-42(29-35-46)54(49-22-11-9-20-47(49)48-21-10-12-23-50(48)54)43-19-13-18-41(36-43)53-56-51(39-14-5-3-6-15-39)55-52(57-53)40-16-7-4-8-17-40/h3-36H,1-2H3
InChIKeyTYVZAJRRLGFJNV-UHFFFAOYSA-N
XLogP13.32
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 66598606) is N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is TYVZAJRRLGFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-37-24-30-44(31-25-37)58(45-32-26-38(2)27-33-45)46-34-28-42(29-35-46)54(49-22-11-9-20-47(49)48-21-10-12-23-50(48)54)43-19-13-18-41(36-43)53-56-51(39-14-5-3-6-15-39)55-52(57-53)40-16-7-4-8-17-40/h3-36H,1-2H3.
What are the key properties of N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 744.94 g/mol, XLogP of 13.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 66598606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).