N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline

C61H45NS — CID 170302328

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccccc4C4C=CC=C5C=CC=C(c6ccccc6)C54)cc3)cccc21
InChIInChI=1S/C61H45NS/c1-61(2)53-27-9-6-21-51(53)59-47(24-14-28-54(59)61)41-32-36-44(37-33-41)62(45-38-34-42(35-39-45)48-25-15-31-57-60(48)52-22-8-11-30-56(52)63-57)55-29-10-7-20-49(55)50-26-13-19-43-18-12-23-46(58(43)50)40-16-4-3-5-17-40/h3-39,50,58H,1-2H3
InChIKeyAWCYZWQRHAJPHU-UHFFFAOYSA-N
MW824.11 g/mol
LogP17.01
Rot. Bonds7

About N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline

N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline (PubChem CID 170302328) has the molecular formula C61H45NS and a molecular weight of 824.11 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
PubChem CID170302328
Molecular FormulaC61H45NS
Molecular Weight824.11 g/mol
Exact Mass823.33
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccccc4C4C=CC=C5C=CC=C(c6ccccc6)C54)cc3)cccc21
InChIInChI=1S/C61H45NS/c1-61(2)53-27-9-6-21-51(53)59-47(24-14-28-54(59)61)41-32-36-44(37-33-41)62(45-38-34-42(35-39-45)48-25-15-31-57-60(48)52-22-8-11-30-56(52)63-57)55-29-10-7-20-49(55)50-26-13-19-43-18-12-23-46(58(43)50)40-16-4-3-5-17-40/h3-39,50,58H,1-2H3
InChIKeyAWCYZWQRHAJPHU-UHFFFAOYSA-N
XLogP17.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)-N-(2-phenylphenyl)aniline
CID 170294815
N-[2-(8-cyclohexyl-1,8a-dihydronaphthalen-1-yl)phenyl]-N-[4-(9-methyl-9-phenylfluoren-4-yl)phenyl]naphthalen-1-amine
CID 170303585
4-dibenzothiophen-1-yl-6-(9,9-dimethylfluoren-4-yl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 118888356
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 170044787
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805
N-(3,5-diphenylphenyl)-9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-4-amine
CID 168807524
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789139
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
N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
CID 170140102
N-(4-dibenzothiophen-1-ylphenyl)-11,11-dimethyl-N-phenylbenzo[a]fluoren-6-amine
CID 164929371
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 169039618
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline (CID 170302328) is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline is CC1(C)c2ccccc2-c2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccccc4C4C=CC=C5C=CC=C(c6ccccc6)C54)cc3)cccc21.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The InChIKey is AWCYZWQRHAJPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45NS/c1-61(2)53-27-9-6-21-51(53)59-47(24-14-28-54(59)61)41-32-36-44(37-33-41)62(45-38-34-42(35-39-45)48-25-15-31-57-60(48)52-22-8-11-30-56(52)63-57)55-29-10-7-20-49(55)50-26-13-19-43-18-12-23-46(58(43)50)40-16-4-3-5-17-40/h3-39,50,58H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline has a molecular weight of 824.11 g/mol, XLogP of 17.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenyl-1,8a-dihydronaphthalen-1-yl)aniline is sourced from PubChem (CID 170302328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).