2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine

C58H47NOS — CID 176822062

IUPAC2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine
SMILESCC(C)(C)c1ccc2sc3ccc4c(c3c2c1)C(C)(C)c1cc(N(c2ccc(-c3cccc5c3oc3ccccc35)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)ccc1-4
InChIInChI=1S/C58H47NOS/c1-56(2,3)35-21-29-51-46(31-35)53-52(61-51)30-28-44-42-27-25-38(33-49(42)58(6,7)54(44)53)59(37-24-26-41-40-13-8-10-17-47(40)57(4,5)48(41)32-37)36-22-19-34(20-23-36)39-15-12-16-45-43-14-9-11-18-50(43)60-55(39)45/h8-33H,1-7H3
InChIKeyKHCLAOQPQVXBHP-UHFFFAOYSA-N
MW806.09 g/mol
LogP17.00
Rot. Bonds4

About 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine

2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine (PubChem CID 176822062) has the molecular formula C58H47NOS and a molecular weight of 806.09 g/mol. Its IUPAC name is 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine
PubChem CID176822062
Molecular FormulaC58H47NOS
Molecular Weight806.09 g/mol
Exact Mass805.34
IUPAC Name2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine
SMILESCC(C)(C)c1ccc2sc3ccc4c(c3c2c1)C(C)(C)c1cc(N(c2ccc(-c3cccc5c3oc3ccccc35)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)ccc1-4
InChIInChI=1S/C58H47NOS/c1-56(2,3)35-21-29-51-46(31-35)53-52(61-51)30-28-44-42-27-25-38(33-49(42)58(6,7)54(44)53)59(37-24-26-41-40-13-8-10-17-47(40)57(4,5)48(41)32-37)36-22-19-34(20-23-36)39-15-12-16-45-43-14-9-11-18-50(43)60-55(39)45/h8-33H,1-7H3
InChIKeyKHCLAOQPQVXBHP-UHFFFAOYSA-N
XLogP17.00
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.09
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-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

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-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160868259
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)triphenylen-2-amine
CID 118214526
3-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-11-amine
CID 176821802
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 67964252
N-(4-dibenzofuran-4-ylphenyl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 142340691
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
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964212
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964106
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-(9-methylfluoren-9-yl)dibenzofuran-3-amine
CID 169022283
N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-(4-triphenylsilylphenyl)fluoren-2-amine
CID 123846353
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 118298039

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine?
The IUPAC name of 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine (CID 176822062) is 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine is CC(C)(C)c1ccc2sc3ccc4c(c3c2c1)C(C)(C)c1cc(N(c2ccc(-c3cccc5c3oc3ccccc35)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)ccc1-4.
What is the InChIKey of 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine?
The InChIKey is KHCLAOQPQVXBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47NOS/c1-56(2,3)35-21-29-51-46(31-35)53-52(61-51)30-28-44-42-27-25-38(33-49(42)58(6,7)54(44)53)59(37-24-26-41-40-13-8-10-17-47(40)57(4,5)48(41)32-37)36-22-19-34(20-23-36)39-15-12-16-45-43-14-9-11-18-50(43)60-55(39)45/h8-33H,1-7H3.
What are the key properties of 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine?
2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine has a molecular weight of 806.09 g/mol, XLogP of 17.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 176822062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).