(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium

C26H33Cl2N3SiTi-2 — CID 58634175

IUPAC(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium
SMILESCN(C)[C@H]1CC([Si](C)(C)N2c3ccccc3[N-]c3ccccc32)[C@H]2C=CC=C[C@H]21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C25H30N3Si.CH3.2ClH.Ti/c1-27(2)24-17-25(19-12-6-5-11-18(19)24)29(3,4)28-22-15-9-7-13-20(22)26-21-14-8-10-16-23(21)28;;;;/h5-16,18-19,24-25H,17H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18-,19+,24+,25?;;;;/m1..../s1
InChIKeyHTMCHLQVSDQHEU-JDOHJGQVSA-L
MW534.43 g/mol
LogP8.57
Rot. Bonds3

About (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium

(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium (PubChem CID 58634175) has the molecular formula C26H33Cl2N3SiTi-2 and a molecular weight of 534.43 g/mol. Its IUPAC name is (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium.

Molecular Properties

Compound Name(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium
PubChem CID58634175
Molecular FormulaC26H33Cl2N3SiTi-2
Molecular Weight534.43 g/mol
Exact Mass533.13
IUPAC Name(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium
SMILESCN(C)[C@H]1CC([Si](C)(C)N2c3ccccc3[N-]c3ccccc32)[C@H]2C=CC=C[C@H]21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C25H30N3Si.CH3.2ClH.Ti/c1-27(2)24-17-25(19-12-6-5-11-18(19)24)29(3,4)28-22-15-9-7-13-20(22)26-21-14-8-10-16-23(21)28;;;;/h5-16,18-19,24-25H,17H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18-,19+,24+,25?;;;;/m1..../s1
InChIKeyHTMCHLQVSDQHEU-JDOHJGQVSA-L
XLogP8.57
TPSA20.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium?
The IUPAC name of (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium (CID 58634175) is (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium.
What is the SMILES notation for (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium?
The canonical SMILES for (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium is CN(C)[C@H]1CC([Si](C)(C)N2c3ccccc3[N-]c3ccccc32)[C@H]2C=CC=C[C@H]21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium?
The InChIKey is HTMCHLQVSDQHEU-JDOHJGQVSA-L. The full InChI is InChI=1S/C25H30N3Si.CH3.2ClH.Ti/c1-27(2)24-17-25(19-12-6-5-11-18(19)24)29(3,4)28-22-15-9-7-13-20(22)26-21-14-8-10-16-23(21)28;;;;/h5-16,18-19,24-25H,17H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18-,19+,24+,25?;;;;/m1..../s1.
What are the key properties of (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium?
(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium has a molecular weight of 534.43 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium is sourced from PubChem (CID 58634175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).