3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile

C49H32N2S — CID 144614681

IUPAC3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile
SMILESCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3cccc(C#N)c3)c3cccc4c3sc3ccccc34)c3ccccc3c1-2
InChIInChI=1S/C49H32N2S/c1-32-26-27-41-42(28-32)49(34-15-4-2-5-16-34,35-17-6-3-7-18-35)43-30-45(37-20-8-9-22-39(37)47(41)43)51(36-19-12-14-33(29-36)31-50)44-24-13-23-40-38-21-10-11-25-46(38)52-48(40)44/h2-30H,1H3
InChIKeyGYIRMLLDAHGZDK-UHFFFAOYSA-N
MW680.88 g/mol
LogP13.22
Rot. Bonds5

About 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile

3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile (PubChem CID 144614681) has the molecular formula C49H32N2S and a molecular weight of 680.88 g/mol. Its IUPAC name is 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile
PubChem CID144614681
Molecular FormulaC49H32N2S
Molecular Weight680.88 g/mol
Exact Mass680.23
IUPAC Name3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile
SMILESCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3cccc(C#N)c3)c3cccc4c3sc3ccccc34)c3ccccc3c1-2
InChIInChI=1S/C49H32N2S/c1-32-26-27-41-42(28-32)49(34-15-4-2-5-16-34,35-17-6-3-7-18-35)43-30-45(37-20-8-9-22-39(37)47(41)43)51(36-19-12-14-33(29-36)31-50)44-24-13-23-40-38-21-10-11-25-46(38)52-48(40)44/h2-30H,1H3
InChIKeyGYIRMLLDAHGZDK-UHFFFAOYSA-N
XLogP13.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-4-yl-9-ethyl-N-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)carbazol-2-amine
CID 144613701
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
5-N,22-N-di(dibenzothiophen-4-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430725
9-methyl-7,7-diphenylbenzo[c]fluorene-5-carbonitrile
CID 144613202
N-(3-dimethylphosphanylphenyl)-9-methyl-N-(4-methylphenyl)-7,7-diphenylbenzo[c]fluoren-5-amine
CID 144614658
1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 155096793
N-phenyl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yldibenzothiophen-4-amine
CID 140962610
9-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-2,7-dimethyl-9-phenylfluoren-4-amine
CID 164769136
N-(3,4-dimethylphenyl)-N-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)dibenzofuran-4-amine
CID 144614268
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
N-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-4-amine
CID 121423516
9-methyl-N-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)-N-phenylcarbazol-4-amine;toluene;1,2-xylene
CID 144614546

Frequently Asked Questions

What is the IUPAC name of 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile?
The IUPAC name of 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile (CID 144614681) is 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile?
The canonical SMILES for 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile is Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3cccc(C#N)c3)c3cccc4c3sc3ccccc34)c3ccccc3c1-2.
What is the InChIKey of 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile?
The InChIKey is GYIRMLLDAHGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S/c1-32-26-27-41-42(28-32)49(34-15-4-2-5-16-34,35-17-6-3-7-18-35)43-30-45(37-20-8-9-22-39(37)47(41)43)51(36-19-12-14-33(29-36)31-50)44-24-13-23-40-38-21-10-11-25-46(38)52-48(40)44/h2-30H,1H3.
What are the key properties of 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile?
3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile has a molecular weight of 680.88 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile is sourced from PubChem (CID 144614681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).