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

C47H32N6 — CID 171421672

IUPAC9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)cc21
InChIInChI=1S/C47H32N6/c1-47(2)42-22-30(27-48)12-18-40(42)41-19-17-34(26-43(41)47)37-23-38(36-11-7-21-50-29-36)25-39(24-37)46-52-44(32-8-4-3-5-9-32)51-45(53-46)33-15-13-31(14-16-33)35-10-6-20-49-28-35/h3-26,28-29H,1-2H3
InChIKeyCAUYEVLXZKQQBI-UHFFFAOYSA-N
MW680.82 g/mol
LogP10.84
Rot. Bonds6

About 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

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 (PubChem CID 171421672) has the molecular formula C47H32N6 and a molecular weight of 680.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
PubChem CID171421672
Molecular FormulaC47H32N6
Molecular Weight680.82 g/mol
Exact Mass680.27
IUPAC Name9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)cc21
InChIInChI=1S/C47H32N6/c1-47(2)42-22-30(27-48)12-18-40(42)41-19-17-34(26-43(41)47)37-23-38(36-11-7-21-50-29-36)25-39(24-37)46-52-44(32-8-4-3-5-9-32)51-45(53-46)33-15-13-31(14-16-33)35-10-6-20-49-28-35/h3-26,28-29H,1-2H3
InChIKeyCAUYEVLXZKQQBI-UHFFFAOYSA-N
XLogP10.84
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11,11-dimethylbenzo[a]fluorene-2-carbonitrile
CID 171421382
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
CID 171421992
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
CID 171421637
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
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970
7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422091
9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
CID 171421536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is CAUYEVLXZKQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6/c1-47(2)42-22-30(27-48)12-18-40(42)41-19-17-34(26-43(41)47)37-23-38(36-11-7-21-50-29-36)25-39(24-37)46-52-44(32-8-4-3-5-9-32)51-45(53-46)33-15-13-31(14-16-33)35-10-6-20-49-28-35/h3-26,28-29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 680.82 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171421672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).