(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

C50H42N2S — CID 170779857

IUPAC(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
SMILESCC(C)c1c(N(c2ccccc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)ccc2sc3ccccc3c12
InChIInChI=1S/C50H42N2S/c1-34(2)48-45(26-27-47-49(48)42-20-12-13-21-46(42)53-47)52(39-18-10-5-11-19-39)41-25-23-36-29-31-50(44(36)33-41)30-28-35-22-24-40(32-43(35)50)51(37-14-6-3-7-15-37)38-16-8-4-9-17-38/h3-27,32-34H,28-31H2,1-2H3/t50-/m1/s1
InChIKeyAIPHYTXTKLENMV-VCZQVZGSSA-N
MW702.97 g/mol
LogP14.30
Rot. Bonds7

About (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

(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 (PubChem CID 170779857) has the molecular formula C50H42N2S and a molecular weight of 702.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170779857
Molecular FormulaC50H42N2S
Molecular Weight702.97 g/mol
Exact Mass702.31
IUPAC Name(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
SMILESCC(C)c1c(N(c2ccccc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)ccc2sc3ccccc3c12
InChIInChI=1S/C50H42N2S/c1-34(2)48-45(26-27-47-49(48)42-20-12-13-21-46(42)53-47)52(39-18-10-5-11-19-39)41-25-23-36-29-31-50(44(36)33-41)30-28-35-22-24-40(32-43(35)50)51(37-14-6-3-7-15-37)38-16-8-4-9-17-38/h3-27,32-34H,28-31H2,1-2H3/t50-/m1/s1
InChIKeyAIPHYTXTKLENMV-VCZQVZGSSA-N
XLogP14.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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'-(9,9-dimethylfluoren-2-yl)-5-N'-naphthalen-1-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780186
(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
(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780133
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
(3R)-5-N'-(2,9-dimethyldibenzofuran-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780206
(3R)-5-N-dibenzofuran-3-yl-5-N,5-N'-diphenyl-5-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780080
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
(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
N-phenyl-N-[4-[4-[4-[N-(5,6,7,8-tetrahydronaphthalen-2-yl)anilino]phenyl]phenyl]phenyl]dibenzothiophen-2-amine
CID 175632026
N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 90263586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1c(N(c2ccccc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)ccc2sc3ccccc3c12.
What is the InChIKey of (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?
The InChIKey is AIPHYTXTKLENMV-VCZQVZGSSA-N. The full InChI is InChI=1S/C50H42N2S/c1-34(2)48-45(26-27-47-49(48)42-20-12-13-21-46(42)53-47)52(39-18-10-5-11-19-39)41-25-23-36-29-31-50(44(36)33-41)30-28-35-22-24-40(32-43(35)50)51(37-14-6-3-7-15-37)38-16-8-4-9-17-38/h3-27,32-34H,28-31H2,1-2H3/t50-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 702.97 g/mol, XLogP of 14.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).