9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile

C41H28N4 — CID 162775917

IUPAC9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
SMILESCC1(C)c2cccc(C#N)c2-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc21
InChIInChI=1S/C41H28N4/c1-41(2)34-22-10-18-30(25-42)36(34)37-32(20-11-23-35(37)41)28-16-8-17-29(24-28)39-43-38(27-13-4-3-5-14-27)44-40(45-39)33-21-9-15-26-12-6-7-19-31(26)33/h3-24H,1-2H3
InChIKeyRTTQJMFMLXTCPV-UHFFFAOYSA-N
MW576.70 g/mol
LogP9.87
Rot. Bonds4

About 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile

9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile (PubChem CID 162775917) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
PubChem CID162775917
Molecular FormulaC41H28N4
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Name9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
SMILESCC1(C)c2cccc(C#N)c2-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc21
InChIInChI=1S/C41H28N4/c1-41(2)34-22-10-18-30(25-42)36(34)37-32(20-11-23-35(37)41)28-16-8-17-29(24-28)39-43-38(27-13-4-3-5-14-27)44-40(45-39)33-21-9-15-26-12-6-7-19-31(26)33/h3-24H,1-2H3
InChIKeyRTTQJMFMLXTCPV-UHFFFAOYSA-N
XLogP9.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162775862
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
9,9-dimethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile;9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile;7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 163578084
9,9-dimethyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796594
9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
CID 159895253
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169296947
2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155465836
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162775821
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 166796495
2-naphthalen-1-yl-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648556
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile?
The IUPAC name of 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile (CID 162775917) is 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile?
The canonical SMILES for 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile is CC1(C)c2cccc(C#N)c2-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc21.
What is the InChIKey of 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile?
The InChIKey is RTTQJMFMLXTCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4/c1-41(2)34-22-10-18-30(25-42)36(34)37-32(20-11-23-35(37)41)28-16-8-17-29(24-28)39-43-38(27-13-4-3-5-14-27)44-40(45-39)33-21-9-15-26-12-6-7-19-31(26)33/h3-24H,1-2H3.
What are the key properties of 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile?
9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile has a molecular weight of 576.70 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile is sourced from PubChem (CID 162775917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).