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

C53H49NS — CID 170141974

IUPACN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)c1-2
InChIInChI=1S/C53H49NS/c1-51(2,3)36-31-44(52(4,5)6)50-45(32-36)53(7,8)43-25-17-24-41(49(43)50)39-22-12-14-26-46(39)54(37-21-16-20-35(30-37)34-18-10-9-11-19-34)38-28-29-48-42(33-38)40-23-13-15-27-47(40)55-48/h9-33H,1-8H3
InChIKeyTVQUHWNIEFCSBC-UHFFFAOYSA-N
MW732.05 g/mol
LogP15.76
Rot. Bonds5

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

N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 170141974) has the molecular formula C53H49NS and a molecular weight of 732.05 g/mol. Its IUPAC name is N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine
PubChem CID170141974
Molecular FormulaC53H49NS
Molecular Weight732.05 g/mol
Exact Mass731.36
IUPAC NameN-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)c1-2
InChIInChI=1S/C53H49NS/c1-51(2,3)36-31-44(52(4,5)6)50-45(32-36)53(7,8)43-25-17-24-41(49(43)50)39-22-12-14-26-46(39)54(37-21-16-20-35(30-37)34-18-10-9-11-19-34)38-28-29-48-42(33-38)40-23-13-15-27-47(40)55-48/h9-33H,1-8H3
InChIKeyTVQUHWNIEFCSBC-UHFFFAOYSA-N
XLogP15.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.05
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170141581
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 170141988
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141724
2-dibenzothiophen-1-yl-N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
CID 170141928
9,9-dimethyl-N-(3-phenylphenyl)-N-[2-[1-(2-phenylphenyl)dibenzothiophen-2-yl]phenyl]fluoren-2-amine
CID 177280990
N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine
CID 176781221
N-(3-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)-7-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321713
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-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N-(9,9-dimethylfluoren-1-yl)-N-[3-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 170665703
7-dibenzothiophen-2-yl-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-4-amine
CID 118193710
N-(9,9-dimethylfluoren-4-yl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 167260670

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine (CID 170141974) is N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cccc(-c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccc4sc5ccccc5c4c3)c1-2.
What is the InChIKey of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is TVQUHWNIEFCSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49NS/c1-51(2,3)36-31-44(52(4,5)6)50-45(32-36)53(7,8)43-25-17-24-41(49(43)50)39-22-12-14-26-46(39)54(37-21-16-20-35(30-37)34-18-10-9-11-19-34)38-28-29-48-42(33-38)40-23-13-15-27-47(40)55-48/h9-33H,1-8H3.
What are the key properties of N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine?
N-[2-(5,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 732.05 g/mol, XLogP of 15.76, 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-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 170141974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).