(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

C48H38N2S — CID 170779867

IUPAC(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESCc1cc2c(cc1N(c1ccccc1)c1ccc3c(c1)[C@]1(CCc4ccc(N(c5ccccc5)c5ccccc5)cc41)CC3)sc1ccccc12
InChIInChI=1S/C48H38N2S/c1-33-29-42-41-19-11-12-20-46(41)51-47(42)32-45(33)50(38-17-9-4-10-18-38)40-24-22-35-26-28-48(44(35)31-40)27-25-34-21-23-39(30-43(34)48)49(36-13-5-2-6-14-36)37-15-7-3-8-16-37/h2-24,29-32H,25-28H2,1H3/t48-/m1/s1
InChIKeyRZWGURBASWTCOZ-QSCHNALKSA-N
MW674.91 g/mol
LogP13.48
Rot. Bonds6

About (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (PubChem CID 170779867) has the molecular formula C48H38N2S and a molecular weight of 674.91 g/mol. Its IUPAC name is (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.

Molecular Properties

Compound Name(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
PubChem CID170779867
Molecular FormulaC48H38N2S
Molecular Weight674.91 g/mol
Exact Mass674.28
IUPAC Name(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESCc1cc2c(cc1N(c1ccccc1)c1ccc3c(c1)[C@]1(CCc4ccc(N(c5ccccc5)c5ccccc5)cc41)CC3)sc1ccccc12
InChIInChI=1S/C48H38N2S/c1-33-29-42-41-19-11-12-20-46(41)51-47(42)32-45(33)50(38-17-9-4-10-18-38)40-24-22-35-26-28-48(44(35)31-40)27-25-34-21-23-39(30-43(34)48)49(36-13-5-2-6-14-36)37-15-7-3-8-16-37/h2-24,29-32H,25-28H2,1H3/t48-/m1/s1
InChIKeyRZWGURBASWTCOZ-QSCHNALKSA-N
XLogP13.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-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
7,8-dimethyl-2-N,2-N,3-N,3-N-tetraphenyldibenzothiophene-2,3-diamine
CID 58849587
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
(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'-(7,9-dimethyldibenzothiophen-2-yl)-4-N,4-N,4-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
CID 170779968
1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine
CID 118581665
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
(3R)-5-N,5-N,5-N'-triphenyl-5-N'-(5,9,9-trimethylfluoren-2-yl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170779845
(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
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The IUPAC name of (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) is (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.
What is the SMILES notation for (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The canonical SMILES for (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is Cc1cc2c(cc1N(c1ccccc1)c1ccc3c(c1)[C@]1(CCc4ccc(N(c5ccccc5)c5ccccc5)cc41)CC3)sc1ccccc12.
What is the InChIKey of (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The InChIKey is RZWGURBASWTCOZ-QSCHNALKSA-N. The full InChI is InChI=1S/C48H38N2S/c1-33-29-42-41-19-11-12-20-46(41)51-47(42)32-45(33)50(38-17-9-4-10-18-38)40-24-22-35-26-28-48(44(35)31-40)27-25-34-21-23-39(30-43(34)48)49(36-13-5-2-6-14-36)37-15-7-3-8-16-37/h2-24,29-32H,25-28H2,1H3/t48-/m1/s1.
What are the key properties of (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
(3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine has a molecular weight of 674.91 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-N'-(2-methyldibenzothiophen-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is sourced from PubChem (CID 170779867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).