6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile

C39H46N4S — CID 123605309

IUPAC6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c2nsnc2c1C
InChIInChI=1S/C39H46N4S/c1-6-8-10-12-14-16-22-39(23-17-15-13-11-9-7-2)33-24-27(3)18-20-30(33)31-21-19-29(25-34(31)39)35-32(26-40)36(41-5)28(4)37-38(35)43-44-42-37/h18-21,24-25H,6-17,22-23H2,1-4H3
InChIKeyIFEGEJZYXDPIFQ-UHFFFAOYSA-N
MW602.89 g/mol
LogP12.17
Rot. Bonds15

About 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile

6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile (PubChem CID 123605309) has the molecular formula C39H46N4S and a molecular weight of 602.89 g/mol. Its IUPAC name is 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile.

Molecular Properties

Compound Name6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
PubChem CID123605309
Molecular FormulaC39H46N4S
Molecular Weight602.89 g/mol
Exact Mass602.34
IUPAC Name6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c2nsnc2c1C
InChIInChI=1S/C39H46N4S/c1-6-8-10-12-14-16-22-39(23-17-15-13-11-9-7-2)33-24-27(3)18-20-30(33)31-21-19-29(25-34(31)39)35-32(26-40)36(41-5)28(4)37-38(35)43-44-42-37/h18-21,24-25H,6-17,22-23H2,1-4H3
InChIKeyIFEGEJZYXDPIFQ-UHFFFAOYSA-N
XLogP12.17
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-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

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
CID 173488082
CID 173488082
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile?
The IUPAC name of 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile (CID 123605309) is 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile.
What is the SMILES notation for 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile?
The canonical SMILES for 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile is [C-]#[N+]c1c(C#N)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c2nsnc2c1C.
What is the InChIKey of 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile?
The InChIKey is IFEGEJZYXDPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4S/c1-6-8-10-12-14-16-22-39(23-17-15-13-11-9-7-2)33-24-27(3)18-20-30(33)31-21-19-29(25-34(31)39)35-32(26-40)36(41-5)28(4)37-38(35)43-44-42-37/h18-21,24-25H,6-17,22-23H2,1-4H3.
What are the key properties of 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile?
6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile has a molecular weight of 602.89 g/mol, XLogP of 12.17, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-7-methyl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile is sourced from PubChem (CID 123605309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).