N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine

C56H51NOS — CID 176822087

IUPACN-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3cc4c(cc3c2c1)C(C)(C)c1c-4cccc1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C56H51NOS/c1-53(2,3)32-26-42-41-30-45-40(31-50(41)59-52(42)46(27-32)54(4,5)6)39-18-15-20-47(51(39)56(45,9)10)57(34-23-25-38-37-17-12-14-21-48(37)58-49(38)29-34)33-22-24-36-35-16-11-13-19-43(35)55(7,8)44(36)28-33/h11-31H,1-10H3
InChIKeyWDAIJLJINLOBEW-UHFFFAOYSA-N
MW786.10 g/mol
LogP16.63
Rot. Bonds3

About N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine

N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine (PubChem CID 176822087) has the molecular formula C56H51NOS and a molecular weight of 786.10 g/mol. Its IUPAC name is N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
PubChem CID176822087
Molecular FormulaC56H51NOS
Molecular Weight786.10 g/mol
Exact Mass785.37
IUPAC NameN-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3cc4c(cc3c2c1)C(C)(C)c1c-4cccc1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C56H51NOS/c1-53(2,3)32-26-42-41-30-45-40(31-50(41)59-52(42)46(27-32)54(4,5)6)39-18-15-20-47(51(39)56(45,9)10)57(34-23-25-38-37-17-12-14-21-48(37)58-49(38)29-34)33-22-24-36-35-16-11-13-19-43(35)55(7,8)44(36)28-33/h11-31H,1-10H3
InChIKeyWDAIJLJINLOBEW-UHFFFAOYSA-N
XLogP16.63
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.10
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine 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

8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine
CID 176821739
7,9-ditert-butyl-N-(9,9-dimethylfluoren-1-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 176751052
6,8-ditert-butyl-N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 176751207
6,8-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 176751242
6,8-ditert-butyl-N-(9,9-dimethylfluoren-1-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 176751170
2,4-ditert-butyl-N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
CID 176821830
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-3-amine
CID 130463526
6,8-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 176751216
3-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[7,6-b][1]benzofuran-8-amine
CID 176821740
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9-dimethylfluoren-1-yl)dibenzofuran-2-amine
CID 170144220
2,4-ditert-butyl-N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzofuran-8-amine
CID 176821684
7,9-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 176751204

Frequently Asked Questions

What is the IUPAC name of N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The IUPAC name of N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine (CID 176822087) is N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The canonical SMILES for N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine is CC(C)(C)c1cc(C(C)(C)C)c2sc3cc4c(cc3c2c1)C(C)(C)c1c-4cccc1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The InChIKey is WDAIJLJINLOBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51NOS/c1-53(2,3)32-26-42-41-30-45-40(31-50(41)59-52(42)46(27-32)54(4,5)6)39-18-15-20-47(51(39)56(45,9)10)57(34-23-25-38-37-17-12-14-21-48(37)58-49(38)29-34)33-22-24-36-35-16-11-13-19-43(35)55(7,8)44(36)28-33/h11-31H,1-10H3.
What are the key properties of N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine has a molecular weight of 786.10 g/mol, XLogP of 16.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-ditert-butyl-11,11-dimethylfluoreno[6,7-b][1]benzothiol-10-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine is sourced from PubChem (CID 176822087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).