7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine

C55H40N2S — CID 170410183

IUPAC7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESCC1(C)c2cc3ccccc3cc2-c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)cc34)c21
InChIInChI=1S/C55H40N2S/c1-55(2)50-34-40-19-13-12-18-39(40)33-48(50)47-26-15-27-51(54(47)55)57(42-23-10-5-11-24-42)45-28-30-46-49-35-44(29-31-52(49)58-53(46)36-45)56(41-21-8-4-9-22-41)43-25-14-20-38(32-43)37-16-6-3-7-17-37/h3-36H,1-2H3
InChIKeyXMIHPUPCAQZWDR-UHFFFAOYSA-N
MW761.01 g/mol
LogP16.12
Rot. Bonds7

About 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine

7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 170410183) has the molecular formula C55H40N2S and a molecular weight of 761.01 g/mol. Its IUPAC name is 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID170410183
Molecular FormulaC55H40N2S
Molecular Weight761.01 g/mol
Exact Mass760.29
IUPAC Name7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESCC1(C)c2cc3ccccc3cc2-c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)cc34)c21
InChIInChI=1S/C55H40N2S/c1-55(2)50-34-40-19-13-12-18-39(40)33-48(50)47-26-15-27-51(54(47)55)57(42-23-10-5-11-24-42)45-28-30-46-49-35-44(29-31-52(49)58-53(46)36-45)56(41-21-8-4-9-22-41)43-25-14-20-38(32-43)37-16-6-3-7-17-37/h3-36H,1-2H3
InChIKeyXMIHPUPCAQZWDR-UHFFFAOYSA-N
XLogP16.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158464219
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
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
7-N-dibenzothiophen-2-yl-9-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-2-N-naphthalen-1-yl-7-N,9-N-diphenyl-2-N-(4-phenylphenyl)indeno[2,1-h]fluorene-2,7,9-triamine
CID 155095534
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
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-(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-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
5-N-[4-[3-[2-[[7-[(11,11-dimethylbenzo[b]fluoren-2-yl)-(9,9-dimethylfluoren-1-yl)amino]dibenzothiophen-3-yl]-(9,9-dimethylfluoren-1-yl)amino]-11,11-dimethylbenzo[b]fluoren-7-yl]phenyl]naphthalen-1-yl]-9-N-(9,9-dimethylfluoren-2-yl)-9-N-(9,9-dimethylfluoren-3-yl)-5-N-phenylnaphtho[1,2-b][1]benzothiole-5,9-diamine
CID 166659194
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134

Frequently Asked Questions

What is the IUPAC name of 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine (CID 170410183) is 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine is CC1(C)c2cc3ccccc3cc2-c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)cc34)c21.
What is the InChIKey of 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is XMIHPUPCAQZWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2S/c1-55(2)50-34-40-19-13-12-18-39(40)33-48(50)47-26-15-27-51(54(47)55)57(42-23-10-5-11-24-42)45-28-30-46-49-35-44(29-31-52(49)58-53(46)36-45)56(41-21-8-4-9-22-41)43-25-14-20-38(32-43)37-16-6-3-7-17-37/h3-36H,1-2H3.
What are the key properties of 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine?
7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 761.01 g/mol, XLogP of 16.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(11,11-dimethylbenzo[h]fluoren-1-yl)-2-N,7-N-diphenyl-2-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 170410183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).