N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine

C53H47NOS — CID 176821750

IUPACN-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)C(C)(C)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc5ccccc5c23)c1-4
InChIInChI=1S/C53H47NOS/c1-51(2,3)34-30-38-48-45(56-50(38)40(31-34)52(4,5)6)29-28-37-46-39(53(7,8)49(37)48)19-14-20-41(46)54(35-26-24-33(25-27-35)32-16-10-9-11-17-32)42-21-15-23-44-47(42)36-18-12-13-22-43(36)55-44/h9-31H,1-8H3
InChIKeyYCCDLBHCKCYSSZ-UHFFFAOYSA-N
MW746.03 g/mol
LogP15.99
Rot. Bonds4

About N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine

N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176821750) has the molecular formula C53H47NOS and a molecular weight of 746.03 g/mol. Its IUPAC name is N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID176821750
Molecular FormulaC53H47NOS
Molecular Weight746.03 g/mol
Exact Mass745.34
IUPAC NameN-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)C(C)(C)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc5ccccc5c23)c1-4
InChIInChI=1S/C53H47NOS/c1-51(2,3)34-30-38-48-45(56-50(38)40(31-34)52(4,5)6)29-28-37-46-39(53(7,8)49(37)48)19-14-20-41(46)54(35-26-24-33(25-27-35)32-16-10-9-11-17-32)42-21-15-23-44-47(42)36-18-12-13-22-43(36)55-44/h9-31H,1-8H3
InChIKeyYCCDLBHCKCYSSZ-UHFFFAOYSA-N
XLogP15.99
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.03
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-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

5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
CID 176821941
5-tert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
CID 176822011
5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine
CID 176821663
5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
CID 176822076
8,10-ditert-butyl-N-dibenzofuran-1-yl-12,12-dimethyl-N-(4-phenylphenyl)fluoreno[1,2-b][1]benzofuran-3-amine
CID 176821813
6,8-ditert-butyl-N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-amine
CID 176751144
N-(9,9-dimethylfluoren-4-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)dibenzofuran-1-amine
CID 138484780
6,8-ditert-butyl-N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-amine
CID 176751186
N-(2-dibenzofuran-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 176583150
1-tert-butyl-N-dibenzofuran-1-yl-11,11-dimethyl-N-(4-phenylphenyl)fluoreno[3,2-b][1]benzofuran-9-amine
CID 176821901
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
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-2-phenylaniline
CID 170141284

Frequently Asked Questions

What is the IUPAC name of N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine (CID 176821750) is N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine is CC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)C(C)(C)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc5ccccc5c23)c1-4.
What is the InChIKey of N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is YCCDLBHCKCYSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47NOS/c1-51(2,3)34-30-38-48-45(56-50(38)40(31-34)52(4,5)6)29-28-37-46-39(53(7,8)49(37)48)19-14-20-41(46)54(35-26-24-33(25-27-35)32-16-10-9-11-17-32)42-21-15-23-44-47(42)36-18-12-13-22-43(36)55-44/h9-31H,1-8H3.
What are the key properties of N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 746.03 g/mol, XLogP of 15.99, 4 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-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176821750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).