2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline

C53H49NS — CID 170141928

IUPAC2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3Nc3ccc(-c4ccccc4)cc3-c3cccc4sc5ccccc5c34)c1-2
InChIInChI=1S/C53H49NS/c1-51(2,3)35-31-42(52(4,5)6)50-43(32-35)53(7,8)41-24-16-22-37(49(41)50)36-20-12-14-25-44(36)54-45-29-28-34(33-18-10-9-11-19-33)30-40(45)38-23-17-27-47-48(38)39-21-13-15-26-46(39)55-47/h9-32,54H,1-8H3
InChIKeyAZTOAPUMXNUANE-UHFFFAOYSA-N
MW732.05 g/mol
LogP15.70
Rot. Bonds5

About 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline

2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline (PubChem CID 170141928) has the molecular formula C53H49NS and a molecular weight of 732.05 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
PubChem CID170141928
Molecular FormulaC53H49NS
Molecular Weight732.05 g/mol
Exact Mass731.36
IUPAC Name2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3Nc3ccc(-c4ccccc4)cc3-c3cccc4sc5ccccc5c34)c1-2
InChIInChI=1S/C53H49NS/c1-51(2,3)35-31-42(52(4,5)6)50-43(32-35)53(7,8)41-24-16-22-37(49(41)50)36-20-12-14-25-44(36)54-45-29-28-34(33-18-10-9-11-19-33)30-40(45)38-23-17-27-47-48(38)39-21-13-15-26-46(39)55-47/h9-32,54H,1-8H3
InChIKeyAZTOAPUMXNUANE-UHFFFAOYSA-N
XLogP15.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.05
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 170141974
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141724
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 170141988
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170141581
N-(4-dibenzothiophen-2-yl-2-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154949770
2-dibenzothiophen-1-yl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170302138
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
N-[4-(4-tert-butylphenyl)-2-phenylphenyl]-N-[1-[2-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]dibenzothiophen-2-amine
CID 168801734
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
N-[4-(7-tert-butyl-9,9-dimethylfluoren-3-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 156827507
4-[3-[3-(3,14-ditert-butyl-19,19-dimethyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6(11),7,9,12(17),13,15-nonaenyl)phenyl]phenyl]dibenzothiophene
CID 88557536

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline?
The IUPAC name of 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline (CID 170141928) is 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline.
What is the SMILES notation for 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline?
The canonical SMILES for 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3Nc3ccc(-c4ccccc4)cc3-c3cccc4sc5ccccc5c34)c1-2.
What is the InChIKey of 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline?
The InChIKey is AZTOAPUMXNUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49NS/c1-51(2,3)35-31-42(52(4,5)6)50-43(32-35)53(7,8)41-24-16-22-37(49(41)50)36-20-12-14-25-44(36)54-45-29-28-34(33-18-10-9-11-19-33)30-40(45)38-23-17-27-47-48(38)39-21-13-15-26-46(39)55-47/h9-32,54H,1-8H3.
What are the key properties of 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline?
2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline has a molecular weight of 732.05 g/mol, XLogP of 15.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 170141928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).