9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile

C46H31N5 — CID 171421637

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
SMILESCC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1ccc1cc(C#N)ccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-20-17-33-22-29(27-47)15-18-38(33)42(40)39-19-16-32(26-41(39)46)35-23-36(34-14-9-21-48-28-34)25-37(24-35)45-50-43(30-10-5-3-6-11-30)49-44(51-45)31-12-7-4-8-13-31/h3-26,28H,1-2H3
InChIKeyQVBMGEFXHNXBJT-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.93
Rot. Bonds5

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile (PubChem CID 171421637) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
PubChem CID171421637
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
SMILESCC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1ccc1cc(C#N)ccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-20-17-33-22-29(27-47)15-18-38(33)42(40)39-19-16-32(26-41(39)46)35-23-36(34-14-9-21-48-28-34)25-37(24-35)45-50-43(30-10-5-3-6-11-30)49-44(51-45)31-12-7-4-8-13-31/h3-26,28H,1-2H3
InChIKeyQVBMGEFXHNXBJT-UHFFFAOYSA-N
XLogP10.93
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11,11-dimethylbenzo[a]fluorene-2-carbonitrile
CID 171421382
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
CID 171421992
4-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632085
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile
CID 171421635
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632850
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632843
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
CID 171421863

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile (CID 171421637) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile is CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1ccc1cc(C#N)ccc21.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile?
The InChIKey is QVBMGEFXHNXBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-46(2)40-20-17-33-22-29(27-47)15-18-38(33)42(40)39-19-16-32(26-41(39)46)35-23-36(34-14-9-21-48-28-34)25-37(24-35)45-50-43(30-10-5-3-6-11-30)49-44(51-45)31-12-7-4-8-13-31/h3-26,28H,1-2H3.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile has a molecular weight of 653.79 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile is sourced from PubChem (CID 171421637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).