1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine

C58H44N2S2 — CID 131994187

IUPAC1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
SMILESCC1CC=CC=C1N(c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C58H44N2S2/c1-37-15-7-12-22-53(37)60(42-27-30-50-48-20-10-14-24-55(48)62-57(50)36-42)44-32-39(38-25-28-46-45-18-8-11-21-51(45)58(2,3)52(46)33-38)31-43(34-44)59(40-16-5-4-6-17-40)41-26-29-49-47-19-9-13-23-54(47)61-56(49)35-41/h4-14,16-37H,15H2,1-3H3
InChIKeyAUBJYQRBJFBKBS-UHFFFAOYSA-N
MW833.14 g/mol
LogP17.48
Rot. Bonds7

About 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine

1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine (PubChem CID 131994187) has the molecular formula C58H44N2S2 and a molecular weight of 833.14 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
PubChem CID131994187
Molecular FormulaC58H44N2S2
Molecular Weight833.14 g/mol
Exact Mass832.29
IUPAC Name1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
SMILESCC1CC=CC=C1N(c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C58H44N2S2/c1-37-15-7-12-22-53(37)60(42-27-30-50-48-20-10-14-24-55(48)62-57(50)36-42)44-32-39(38-25-28-46-45-18-8-11-21-51(45)58(2,3)52(46)33-38)31-43(34-44)59(40-16-5-4-6-17-40)41-26-29-49-47-19-9-13-23-54(47)61-56(49)35-41/h4-14,16-37H,15H2,1-3H3
InChIKeyAUBJYQRBJFBKBS-UHFFFAOYSA-N
XLogP17.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.14
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776
1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
CID 122634190
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-naphthalen-2-ylaniline
CID 167323779
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
N-(9,9-dimethylfluoren-2-yl)-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
CID 118405888
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-2-yl)-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-3-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158900066
N,N-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenylaniline;N-[3-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylaniline;N-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159815958
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 138519580

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine (CID 131994187) is 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine is CC1CC=CC=C1N(c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine?
The InChIKey is AUBJYQRBJFBKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2S2/c1-37-15-7-12-22-53(37)60(42-27-30-50-48-20-10-14-24-55(48)62-57(50)36-42)44-32-39(38-25-28-46-45-18-8-11-21-51(45)58(2,3)52(46)33-38)31-43(34-44)59(40-16-5-4-6-17-40)41-26-29-49-47-19-9-13-23-54(47)61-56(49)35-41/h4-14,16-37H,15H2,1-3H3.
What are the key properties of 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine?
1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine has a molecular weight of 833.14 g/mol, XLogP of 17.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 131994187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).