1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine

C72H50N2S3 — CID 122634190

IUPAC1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cc(-c4ccc5sc6ccccc6c5c4)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5sc6ccccc6c5c4)c3)c3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C72H50N2S3/c1-71(2)61-20-10-5-15-51(61)53-30-26-47(41-63(53)71)73(45-28-33-69-59(39-45)56-18-8-13-23-66(56)76-69)49-35-44(43-25-32-68-58(37-43)55-17-7-12-22-65(55)75-68)36-50(38-49)74(46-29-34-70-60(40-46)57-19-9-14-24-67(57)77-70)48-27-31-54-52-16-6-11-21-62(52)72(3,4)64(54)42-48/h5-42H,1-4H3
InChIKeyQBVMMJPBLQWKBR-UHFFFAOYSA-N
MW1039.41 g/mol
LogP22.01
Rot. Bonds7

About 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(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine (PubChem CID 122634190) has the molecular formula C72H50N2S3 and a molecular weight of 1039.41 g/mol. Its IUPAC name is 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
PubChem CID122634190
Molecular FormulaC72H50N2S3
Molecular Weight1039.41 g/mol
Exact Mass1038.31
IUPAC Name1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cc(-c4ccc5sc6ccccc6c5c4)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5sc6ccccc6c5c4)c3)c3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C72H50N2S3/c1-71(2)61-20-10-5-15-51(61)53-30-26-47(41-63(53)71)73(45-28-33-69-59(39-45)56-18-8-13-23-66(56)76-69)49-35-44(43-25-32-68-58(37-43)55-17-7-12-22-65(55)75-68)36-50(38-49)74(46-29-34-70-60(40-46)57-19-9-14-24-67(57)77-70)48-27-31-54-52-16-6-11-21-62(52)72(3,4)64(54)42-48/h5-42H,1-4H3
InChIKeyQBVMMJPBLQWKBR-UHFFFAOYSA-N
XLogP22.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.41
LogP ≤ 522.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dimethylfluoren-2-yl)-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
CID 118405888
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146460
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
N-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 67964495
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
N-[7-(3,5-dichlorophenyl)-9,9-dimethylfluoren-2-yl]-N-phenyldibenzothiophen-2-amine
CID 146588933
5-[dibenzothiophen-2-yl-(9,9-dimethylfluoren-2-yl)amino]-2-[4-[dibenzothiophen-2-yl-(9,9-dimethylfluoren-2-yl)amino]naphthalen-1-yl]phenol
CID 171573989

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The IUPAC name of 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) is 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cc(-c4ccc5sc6ccccc6c5c4)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5sc6ccccc6c5c4)c3)c3ccc4sc5ccccc5c4c3)cc21.
What is the InChIKey of 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The InChIKey is QBVMMJPBLQWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2S3/c1-71(2)61-20-10-5-15-51(61)53-30-26-47(41-63(53)71)73(45-28-33-69-59(39-45)56-18-8-13-23-66(56)76-69)49-35-44(43-25-32-68-58(37-43)55-17-7-12-22-65(55)75-68)36-50(38-49)74(46-29-34-70-60(40-46)57-19-9-14-24-67(57)77-70)48-27-31-54-52-16-6-11-21-62(52)72(3,4)64(54)42-48/h5-42H,1-4H3.
What are the key properties of 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(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine has a molecular weight of 1039.41 g/mol, XLogP of 22.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 122634190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).