tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))

C93H142N9Sc3 — CID 162279512

IUPACtert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))
SMILESCC(C)(C)[N-]C(C)(C)C1CC(N2CCCC2)C2C=CC=CC21.CC(C)(C)[N-]CCCC1CC(N2CCCC2)C2C=CC=CC12.CC(C)(C)[N-]c1ccccc1C1CC(N2CCCC2)C2C=CC=CC12.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH3-].[CH3-].[CH3-].[Sc+3].[Sc+3].[Sc+3]
InChIInChI=1S/C23H31N2.2C20H33N2.3C9H12N.3CH3.3Sc/c1-23(2,3)24-21-13-7-6-11-18(21)20-16-22(25-14-8-9-15-25)19-12-5-4-10-17(19)20;1-19(2,3)21-20(4,5)17-14-18(22-12-8-9-13-22)16-11-7-6-10-15(16)17;1-20(2,3)21-12-8-9-16-15-19(22-13-6-7-14-22)18-11-5-4-10-17(16)18;3*1-8-6-4-5-7-9(8)10(2)3;;;;;;/h4-7,10-13,17,19-20,22H,8-9,14-16H2,1-3H3;6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-5,10-11,16-19H,6-9,12-15H2,1-3H3;3*4-7H,1H2,2-3H3;3*1H3;;;/q9*-1;3*+3
InChIKeyNUFBSBXYRIBQLI-UHFFFAOYSA-N
MW1521.09 g/mol
LogP22.51
Rot. Bonds14

About tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))

tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)) (PubChem CID 162279512) has the molecular formula C93H142N9Sc3 and a molecular weight of 1521.09 g/mol. Its IUPAC name is tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)).

Molecular Properties

Compound Nametert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))
PubChem CID162279512
Molecular FormulaC93H142N9Sc3
Molecular Weight1521.09 g/mol
Exact Mass1520.01
IUPAC Nametert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))
SMILESCC(C)(C)[N-]C(C)(C)C1CC(N2CCCC2)C2C=CC=CC21.CC(C)(C)[N-]CCCC1CC(N2CCCC2)C2C=CC=CC12.CC(C)(C)[N-]c1ccccc1C1CC(N2CCCC2)C2C=CC=CC12.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH3-].[CH3-].[CH3-].[Sc+3].[Sc+3].[Sc+3]
InChIInChI=1S/C23H31N2.2C20H33N2.3C9H12N.3CH3.3Sc/c1-23(2,3)24-21-13-7-6-11-18(21)20-16-22(25-14-8-9-15-25)19-12-5-4-10-17(19)20;1-19(2,3)21-20(4,5)17-14-18(22-12-8-9-13-22)16-11-7-6-10-15(16)17;1-20(2,3)21-12-8-9-16-15-19(22-13-6-7-14-22)18-11-5-4-10-17(16)18;3*1-8-6-4-5-7-9(8)10(2)3;;;;;;/h4-7,10-13,17,19-20,22H,8-9,14-16H2,1-3H3;6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-5,10-11,16-19H,6-9,12-15H2,1-3H3;3*4-7H,1H2,2-3H3;3*1H3;;;/q9*-1;3*+3
InChIKeyNUFBSBXYRIBQLI-UHFFFAOYSA-N
XLogP22.51
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.09
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))?
The IUPAC name of tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)) (CID 162279512) is tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)).
What is the SMILES notation for tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))?
The canonical SMILES for tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)) is CC(C)(C)[N-]C(C)(C)C1CC(N2CCCC2)C2C=CC=CC21.CC(C)(C)[N-]CCCC1CC(N2CCCC2)C2C=CC=CC12.CC(C)(C)[N-]c1ccccc1C1CC(N2CCCC2)C2C=CC=CC12.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[CH3-].[CH3-].[CH3-].[Sc+3].[Sc+3].[Sc+3].
What is the InChIKey of tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))?
The InChIKey is NUFBSBXYRIBQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2.2C20H33N2.3C9H12N.3CH3.3Sc/c1-23(2,3)24-21-13-7-6-11-18(21)20-16-22(25-14-8-9-15-25)19-12-5-4-10-17(19)20;1-19(2,3)21-20(4,5)17-14-18(22-12-8-9-13-22)16-11-7-6-10-15(16)17;1-20(2,3)21-12-8-9-16-15-19(22-13-6-7-14-22)18-11-5-4-10-17(16)18;3*1-8-6-4-5-7-9(8)10(2)3;;;;;;/h4-7,10-13,17,19-20,22H,8-9,14-16H2,1-3H3;6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-5,10-11,16-19H,6-9,12-15H2,1-3H3;3*4-7H,1H2,2-3H3;3*1H3;;;/q9*-1;3*+3.
What are the key properties of tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+))?
tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)) has a molecular weight of 1521.09 g/mol, XLogP of 22.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)phenyl]azanide;tert-butyl-[2-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]azanide;tert-butyl-[3-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]azanide;carbanide;tris(2-methanidyl-N,N-dimethylaniline);tris(scandium(3+)) is sourced from PubChem (CID 162279512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).