N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine

C57H51NS — CID 170141988

IUPACN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4cccc5ccccc45)c3)c3cccc4c3sc3ccccc34)c1-2
InChIInChI=1S/C57H51NS/c1-55(2,3)38-34-47(56(4,5)6)53-48(35-38)57(7,8)46-29-17-27-44(52(46)53)42-24-11-13-30-49(42)58(50-31-18-28-45-43-25-12-14-32-51(43)59-54(45)50)39-22-15-21-37(33-39)41-26-16-20-36-19-9-10-23-40(36)41/h9-35H,1-8H3
InChIKeyGNKXWSZQRHWNAB-UHFFFAOYSA-N
MW782.11 g/mol
LogP16.91
Rot. Bonds5

About N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine

N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine (PubChem CID 170141988) has the molecular formula C57H51NS and a molecular weight of 782.11 g/mol. Its IUPAC name is N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
PubChem CID170141988
Molecular FormulaC57H51NS
Molecular Weight782.11 g/mol
Exact Mass781.37
IUPAC NameN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4cccc5ccccc45)c3)c3cccc4c3sc3ccccc34)c1-2
InChIInChI=1S/C57H51NS/c1-55(2,3)38-34-47(56(4,5)6)53-48(35-38)57(7,8)46-29-17-27-44(52(46)53)42-24-11-13-30-49(42)58(50-31-18-28-45-43-25-12-14-32-51(43)59-54(45)50)39-22-15-21-37(33-39)41-26-16-20-36-19-9-10-23-40(36)41/h9-35H,1-8H3
InChIKeyGNKXWSZQRHWNAB-UHFFFAOYSA-N
XLogP16.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.11
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170302040
N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168790008
N-(3-naphthalen-1-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168791000
N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 170143058
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170141581
N-[2-(2-phenylphenyl)phenyl]-N-[3-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 164744415
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine (CID 170141988) is N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4cccc5ccccc45)c3)c3cccc4c3sc3ccccc34)c1-2.
What is the InChIKey of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is GNKXWSZQRHWNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51NS/c1-55(2,3)38-34-47(56(4,5)6)53-48(35-38)57(7,8)46-29-17-27-44(52(46)53)42-24-11-13-30-49(42)58(50-31-18-28-45-43-25-12-14-32-51(43)59-54(45)50)39-22-15-21-37(33-39)41-26-16-20-36-19-9-10-23-40(36)41/h9-35H,1-8H3.
What are the key properties of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine?
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine has a molecular weight of 782.11 g/mol, XLogP of 16.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 170141988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).