(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine

C49H40N2S — CID 170779968

IUPAC(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
SMILESCc1cc(C)c2c(c1)sc1ccc(N(c3ccccc3)c3cccc4c3[C@]3(CCc5cccc(N(c6ccccc6)c6ccccc6)c53)CC4)cc12
InChIInChI=1S/C49H40N2S/c1-33-30-34(2)46-41-32-40(24-25-44(41)52-45(46)31-33)51(39-20-10-5-11-21-39)43-23-13-15-36-27-29-49(48(36)43)28-26-35-14-12-22-42(47(35)49)50(37-16-6-3-7-17-37)38-18-8-4-9-19-38/h3-25,30-32H,26-29H2,1-2H3/t49-/m1/s1
InChIKeyAUYCAXWEBDIGEO-ANFMRNGASA-N
MW688.94 g/mol
LogP13.79
Rot. Bonds6

About (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine

(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine (PubChem CID 170779968) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine.

Molecular Properties

Compound Name(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
PubChem CID170779968
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC Name(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
SMILESCc1cc(C)c2c(c1)sc1ccc(N(c3ccccc3)c3cccc4c3[C@]3(CCc5cccc(N(c6ccccc6)c6ccccc6)c53)CC4)cc12
InChIInChI=1S/C49H40N2S/c1-33-30-34(2)46-41-32-40(24-25-44(41)52-45(46)31-33)51(39-20-10-5-11-21-39)43-23-13-15-36-27-29-49(48(36)43)28-26-35-14-12-22-42(47(35)49)50(37-16-6-3-7-17-37)38-18-8-4-9-19-38/h3-25,30-32H,26-29H2,1-2H3/t49-/m1/s1
InChIKeyAUYCAXWEBDIGEO-ANFMRNGASA-N
XLogP13.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine with MolForge

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Related Compounds

(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
(3R)-4-N,4-N'-diphenyl-4-N'-[3-(N-phenylanilino)phenyl]-4-N-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
CID 170780252
(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
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
(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
(3R)-5-N,5-N,5-N'-triphenyl-5-N'-(1-propan-2-yldibenzothiophen-2-yl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170779857
(3R)-4-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N'-diphenyl-4-N'-(3-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
CID 170780003
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
7-N-dibenzothiophen-2-yl-2-N-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158836219

Frequently Asked Questions

What is the IUPAC name of (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The IUPAC name of (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine (CID 170779968) is (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine.
What is the SMILES notation for (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The canonical SMILES for (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine is Cc1cc(C)c2c(c1)sc1ccc(N(c3ccccc3)c3cccc4c3[C@]3(CCc5cccc(N(c6ccccc6)c6ccccc6)c53)CC4)cc12.
What is the InChIKey of (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
The InChIKey is AUYCAXWEBDIGEO-ANFMRNGASA-N. The full InChI is InChI=1S/C49H40N2S/c1-33-30-34(2)46-41-32-40(24-25-44(41)52-45(46)31-33)51(39-20-10-5-11-21-39)43-23-13-15-36-27-29-49(48(36)43)28-26-35-14-12-22-42(47(35)49)50(37-16-6-3-7-17-37)38-18-8-4-9-19-38/h3-25,30-32H,26-29H2,1-2H3/t49-/m1/s1.
What are the key properties of (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine?
(3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine has a molecular weight of 688.94 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-N'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine is sourced from PubChem (CID 170779968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).