(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine

C53H40N2S — CID 170780214

IUPAC(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc3c2[C@]2(CCc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c42)CC3)cc1
InChIInChI=1S/C53H40N2S/c1-4-16-37(17-5-1)43-24-10-12-26-46(43)55(41-22-8-3-9-23-41)48-28-15-19-39-33-35-53(52(39)48)34-32-38-18-14-27-47(51(38)53)54(40-20-6-2-7-21-40)42-30-31-45-44-25-11-13-29-49(44)56-50(45)36-42/h1-31,36H,32-35H2/t53-/m1/s1
InChIKeyWMQYJWHGRNSCMA-IONAWPRUSA-N
MW736.98 g/mol
LogP14.84
Rot. Bonds7

About (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine

(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine (PubChem CID 170780214) has the molecular formula C53H40N2S and a molecular weight of 736.98 g/mol. Its IUPAC name is (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine.

Molecular Properties

Compound Name(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
PubChem CID170780214
Molecular FormulaC53H40N2S
Molecular Weight736.98 g/mol
Exact Mass736.29
IUPAC Name(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc3c2[C@]2(CCc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c42)CC3)cc1
InChIInChI=1S/C53H40N2S/c1-4-16-37(17-5-1)43-24-10-12-26-46(43)55(41-22-8-3-9-23-41)48-28-15-19-39-33-35-53(52(39)48)34-32-38-18-14-27-47(51(38)53)54(40-20-6-2-7-21-40)42-30-31-45-44-25-11-13-29-49(44)56-50(45)36-42/h1-31,36H,32-35H2/t53-/m1/s1
InChIKeyWMQYJWHGRNSCMA-IONAWPRUSA-N
XLogP14.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.98
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine with MolForge

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Related Compounds

N-(2-phenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 138493702
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-phenyl-N-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 167293295
3-N-dibenzothiophen-3-yl-3-N,6-N-diphenyl-6-N-(2-phenylphenyl)dibenzofuran-3,6-diamine
CID 146574174
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274
N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326130
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469
N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine
CID 167086970
(8R)-1-N'-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-1-N'-(2-phenylphenyl)-8,8'-spirobi[6,7-dihydro-5H-naphthalene]-1,1'-diamine
CID 170780056

Frequently Asked Questions

What is the IUPAC name of (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The IUPAC name of (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine (CID 170780214) is (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine.
What is the SMILES notation for (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The canonical SMILES for (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2cccc3c2[C@]2(CCc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c42)CC3)cc1.
What is the InChIKey of (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The InChIKey is WMQYJWHGRNSCMA-IONAWPRUSA-N. The full InChI is InChI=1S/C53H40N2S/c1-4-16-37(17-5-1)43-24-10-12-26-46(43)55(41-22-8-3-9-23-41)48-28-15-19-39-33-35-53(52(39)48)34-32-38-18-14-27-47(51(38)53)54(40-20-6-2-7-21-40)42-30-31-45-44-25-11-13-29-49(44)56-50(45)36-42/h1-31,36H,32-35H2/t53-/m1/s1.
What are the key properties of (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine has a molecular weight of 736.98 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine is sourced from PubChem (CID 170780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).