[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

C29H36Cl2N2SiTi-2 — CID 58634627

IUPAC[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC[C@H]1[N-]C2C=c3ccccc3=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C28H33N2Si.CH3.2ClH.Ti/c1-4-27-29-25-17-19-11-5-6-12-20(19)18-26(25)30(27)31(2,3)28-23-15-9-7-13-21(23)22-14-8-10-16-24(22)28;;;;/h5-18,21-28H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t21?,22?,23?,24?,25?,26-,27+,28?;;;;/m1..../s1
InChIKeyYLLDQOPMGOBYJF-WFOZKBRPSA-L
MW559.48 g/mol
LogP6.56
Rot. Bonds3

About [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (PubChem CID 58634627) has the molecular formula C29H36Cl2N2SiTi-2 and a molecular weight of 559.48 g/mol. Its IUPAC name is [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.

Molecular Properties

Compound Name[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
PubChem CID58634627
Molecular FormulaC29H36Cl2N2SiTi-2
Molecular Weight559.48 g/mol
Exact Mass558.15
IUPAC Name[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC[C@H]1[N-]C2C=c3ccccc3=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C28H33N2Si.CH3.2ClH.Ti/c1-4-27-29-25-17-19-11-5-6-12-20(19)18-26(25)30(27)31(2,3)28-23-15-9-7-13-21(23)22-14-8-10-16-24(22)28;;;;/h5-18,21-28H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t21?,22?,23?,24?,25?,26-,27+,28?;;;;/m1..../s1
InChIKeyYLLDQOPMGOBYJF-WFOZKBRPSA-L
XLogP6.56
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 56.56
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'}

Analyze [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The IUPAC name of [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (CID 58634627) is [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.
What is the SMILES notation for [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The canonical SMILES for [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is CC[C@H]1[N-]C2C=c3ccccc3=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The InChIKey is YLLDQOPMGOBYJF-WFOZKBRPSA-L. The full InChI is InChI=1S/C28H33N2Si.CH3.2ClH.Ti/c1-4-27-29-25-17-19-11-5-6-12-20(19)18-26(25)30(27)31(2,3)28-23-15-9-7-13-21(23)22-14-8-10-16-24(22)28;;;;/h5-18,21-28H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t21?,22?,23?,24?,25?,26-,27+,28?;;;;/m1..../s1.
What are the key properties of [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
[(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium has a molecular weight of 559.48 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR)-2-ethyl-3a,9a-dihydro-2H-benzo[f]benzimidazol-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).