7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

C48H32N6 — CID 171422076

IUPAC7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cnccc54)c3)cc21
InChIInChI=1S/C48H32N6/c1-48(2)41-23-30(28-49)17-19-37(41)38-20-18-33(27-42(38)48)34-24-35(26-36(25-34)54-43-16-10-9-15-39(43)40-29-50-22-21-44(40)54)47-52-45(31-11-5-3-6-12-31)51-46(53-47)32-13-7-4-8-14-32/h3-27,29H,1-2H3
InChIKeyWLJQBYLGQUEJFG-UHFFFAOYSA-N
MW692.83 g/mol
LogP11.21
Rot. Bonds5

About 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171422076) has the molecular formula C48H32N6 and a molecular weight of 692.83 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171422076
Molecular FormulaC48H32N6
Molecular Weight692.83 g/mol
Exact Mass692.27
IUPAC Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cnccc54)c3)cc21
InChIInChI=1S/C48H32N6/c1-48(2)41-23-30(28-49)17-19-37(41)38-20-18-33(27-42(38)48)34-24-35(26-36(25-34)54-43-16-10-9-15-39(43)40-29-50-22-21-44(40)54)47-52-45(31-11-5-3-6-12-31)51-46(53-47)32-13-7-4-8-14-32/h3-27,29H,1-2H3
InChIKeyWLJQBYLGQUEJFG-UHFFFAOYSA-N
XLogP11.21
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile
CID 171422071
9-[3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 67678526
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
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
4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126496702
4-[9-[3-[3-[3-[3-(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166900277
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
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]carbazole
CID 67678424
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171422076) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cnccc54)c3)cc21.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is WLJQBYLGQUEJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6/c1-48(2)41-23-30(28-49)17-19-37(41)38-20-18-33(27-42(38)48)34-24-35(26-36(25-34)54-43-16-10-9-15-39(43)40-29-50-22-21-44(40)54)47-52-45(31-11-5-3-6-12-31)51-46(53-47)32-13-7-4-8-14-32/h3-27,29H,1-2H3.
What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 692.83 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).