(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

C51H46N2 — CID 170780133

IUPAC(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)cc1
InChIInChI=1S/C51H46N2/c1-50(2,3)41-23-29-45(30-24-41)53(44-25-19-38(20-26-44)37-13-7-4-8-14-37)47-28-22-40-32-34-51(49(40)36-47)33-31-39-21-27-46(35-48(39)51)52(42-15-9-5-10-16-42)43-17-11-6-12-18-43/h4-30,35-36H,31-34H2,1-3H3/t51-/m1/s1
InChIKeyRJJGLWZSKHWQIG-NLXJDERGSA-N
MW686.94 g/mol
LogP13.77
Rot. Bonds7

About (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine

(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine (PubChem CID 170780133) has the molecular formula C51H46N2 and a molecular weight of 686.94 g/mol. Its IUPAC name is (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.

Molecular Properties

Compound Name(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
PubChem CID170780133
Molecular FormulaC51H46N2
Molecular Weight686.94 g/mol
Exact Mass686.37
IUPAC Name(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)cc1
InChIInChI=1S/C51H46N2/c1-50(2,3)41-23-29-45(30-24-41)53(44-25-19-38(20-26-44)37-13-7-4-8-14-37)47-28-22-40-32-34-51(49(40)36-47)33-31-39-21-27-46(35-48(39)51)52(42-15-9-5-10-16-42)43-17-11-6-12-18-43/h4-30,35-36H,31-34H2,1-3H3/t51-/m1/s1
InChIKeyRJJGLWZSKHWQIG-NLXJDERGSA-N
XLogP13.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-5-N,5-N-diphenyl-5-N',5-N'-bis(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780267
2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
4-tert-butyl-N,N-diphenylaniline
CID 11312667
(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
(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
7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-[4-(N-[7'-(4-phenyl-N-(4-phenylphenyl)anilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 59025081
N-(4-tert-butylphenyl)-9,9,10,10-tetramethyl-N-phenylanthracen-2-amine
CID 167340397
5,5,8,8-tetramethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydronaphthalen-2-amine
CID 171735917
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-9,9'-spirobi[fluorene]-2-amine
CID 157324927
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The IUPAC name of (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) is (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine.
What is the SMILES notation for (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The canonical SMILES for (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)[C@]2(CCc4ccc(N(c5ccccc5)c5ccccc5)cc42)CC3)cc1.
What is the InChIKey of (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
The InChIKey is RJJGLWZSKHWQIG-NLXJDERGSA-N. The full InChI is InChI=1S/C51H46N2/c1-50(2,3)41-23-29-45(30-24-41)53(44-25-19-38(20-26-44)37-13-7-4-8-14-37)47-28-22-40-32-34-51(49(40)36-47)33-31-39-21-27-46(35-48(39)51)52(42-15-9-5-10-16-42)43-17-11-6-12-18-43/h4-30,35-36H,31-34H2,1-3H3/t51-/m1/s1.
What are the key properties of (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine?
(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine has a molecular weight of 686.94 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine is sourced from PubChem (CID 170780133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).