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

C47H30N6 — CID 171421769

IUPAC7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4ccc5cccnc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1C2(C)C
InChIInChI=1S/C47H30N6/c1-47(2)39-26-33(18-19-38(39)43-40(47)21-29(28-48)22-42(43)49-3)35-23-36(34-17-16-30-15-10-20-50-41(30)27-34)25-37(24-35)46-52-44(31-11-6-4-7-12-31)51-45(53-46)32-13-8-5-9-14-32/h4-27H,1-2H3
InChIKeyMURRAVNONDEYNG-UHFFFAOYSA-N
MW678.80 g/mol
LogP11.48
Rot. Bonds5

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

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421769) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421769
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4ccc5cccnc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1C2(C)C
InChIInChI=1S/C47H30N6/c1-47(2)39-26-33(18-19-38(39)43-40(47)21-29(28-48)22-42(43)49-3)35-23-36(34-17-16-30-15-10-20-50-41(30)27-34)25-37(24-35)46-52-44(31-11-6-4-7-12-31)51-45(53-46)32-13-8-5-9-14-32/h4-27H,1-2H3
InChIKeyMURRAVNONDEYNG-UHFFFAOYSA-N
XLogP11.48
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
CID 171421533
8-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 171421936
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421843
9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 171422020
2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162775840
2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 162775812
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]quinoline
CID 118582329
7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421532
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
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (CID 171421769) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is [C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4ccc5cccnc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1C2(C)C.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is MURRAVNONDEYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6/c1-47(2)39-26-33(18-19-38(39)43-40(47)21-29(28-48)22-42(43)49-3)35-23-36(34-17-16-30-15-10-20-50-41(30)27-34)25-37(24-35)46-52-44(31-11-6-4-7-12-31)51-45(53-46)32-13-8-5-9-14-32/h4-27H,1-2H3.
What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 678.80 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).