(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

C53H40N2S — CID 170780036

IUPAC(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)[C@]3(CCc5ccc(N(c6ccccc6)c6ccccc6)cc53)CC4)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C53H40N2S/c1-4-13-37(14-5-1)40-15-12-20-43(33-40)55(44-27-28-52-48(34-44)47-21-10-11-22-51(47)56-52)46-26-24-39-30-32-53(50(39)36-46)31-29-38-23-25-45(35-49(38)53)54(41-16-6-2-7-17-41)42-18-8-3-9-19-42/h1-28,33-36H,29-32H2/t53-/m1/s1
InChIKeyASTGBCNZRBQODD-IONAWPRUSA-N
MW736.98 g/mol
LogP14.84
Rot. Bonds7

About (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (PubChem CID 170780036) has the molecular formula C53H40N2S and a molecular weight of 736.98 g/mol. Its IUPAC name is (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.

Molecular Properties

Compound Name(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
PubChem CID170780036
Molecular FormulaC53H40N2S
Molecular Weight736.98 g/mol
Exact Mass736.29
IUPAC Name(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)[C@]3(CCc5ccc(N(c6ccccc6)c6ccccc6)cc53)CC4)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C53H40N2S/c1-4-13-37(14-5-1)40-15-12-20-43(33-40)55(44-27-28-52-48(34-44)47-21-10-11-22-51(47)56-52)46-26-24-39-30-32-53(50(39)36-46)31-29-38-23-25-45(35-49(38)53)54(41-16-6-2-7-17-41)42-18-8-3-9-19-42/h1-28,33-36H,29-32H2/t53-/m1/s1
InChIKeyASTGBCNZRBQODD-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)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine with MolForge

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Related Compounds

N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
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CID 139552059
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170779867
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
(3R)-5-N'-dibenzofuran-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780118
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The IUPAC name of (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (CID 170780036) is (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.
What is the SMILES notation for (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The canonical SMILES for (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is c1ccc(-c2cccc(N(c3ccc4c(c3)[C@]3(CCc5ccc(N(c6ccccc6)c6ccccc6)cc53)CC4)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The InChIKey is ASTGBCNZRBQODD-IONAWPRUSA-N. The full InChI is InChI=1S/C53H40N2S/c1-4-13-37(14-5-1)40-15-12-20-43(33-40)55(44-27-28-52-48(34-44)47-21-10-11-22-51(47)56-52)46-26-24-39-30-32-53(50(39)36-46)31-29-38-23-25-45(35-49(38)53)54(41-16-6-2-7-17-41)42-18-8-3-9-19-42/h1-28,33-36H,29-32H2/t53-/m1/s1.
What are the key properties of (3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
(3R)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-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)-5-N'-dibenzothiophen-2-yl-5-N,5-N-diphenyl-5-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is sourced from PubChem (CID 170780036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).