tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)

C26H42N2SiTi — CID 165165709

IUPACtert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)
SMILESC=C=C=C=CC.CC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[Ti+2]
InChIInChI=1S/C19H33N2Si.C6H6.CH3.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-3-5-6-4-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4H,1H2,2H3;1H3;/q-1;;-1;+2
InChIKeyJVNXKVCGPPPNKQ-UHFFFAOYSA-N
MW458.59 g/mol
LogP7.07
Rot. Bonds3

About tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)

tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+) (PubChem CID 165165709) has the molecular formula C26H42N2SiTi and a molecular weight of 458.59 g/mol. Its IUPAC name is tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+).

Molecular Properties

Compound Nametert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)
PubChem CID165165709
Molecular FormulaC26H42N2SiTi
Molecular Weight458.59 g/mol
Exact Mass458.26
IUPAC Nametert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)
SMILESC=C=C=C=CC.CC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[Ti+2]
InChIInChI=1S/C19H33N2Si.C6H6.CH3.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-3-5-6-4-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4H,1H2,2H3;1H3;/q-1;;-1;+2
InChIKeyJVNXKVCGPPPNKQ-UHFFFAOYSA-N
XLogP7.07
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)?
The IUPAC name of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+) (CID 165165709) is tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+).
What is the SMILES notation for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)?
The canonical SMILES for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+) is C=C=C=C=CC.CC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.[CH3-].[Ti+2].
What is the InChIKey of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)?
The InChIKey is JVNXKVCGPPPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2Si.C6H6.CH3.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-3-5-6-4-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4H,1H2,2H3;1H3;/q-1;;-1;+2.
What are the key properties of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+)?
tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+) has a molecular weight of 458.59 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;carbanide;hexa-1,2,3,4-tetraene;titanium(2+) is sourced from PubChem (CID 165165709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).