[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

C30H37Cl2N3SiTi-2 — CID 58634621

IUPAC[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC[C@H]1[N-]C2C(c3ccccc3)=CC=N[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C29H34N3Si.CH3.2ClH.Ti/c1-4-26-31-27-21(20-12-6-5-7-13-20)18-19-30-29(27)32(26)33(2,3)28-24-16-10-8-14-22(24)23-15-9-11-17-25(23)28;;;;/h5-19,22-29H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t22?,23?,24?,25?,26-,27?,28?,29-;;;;/m0..../s1
InChIKeyNTHFOHRLWNHJPU-RJAYPUTFSA-L
MW586.51 g/mol
LogP8.41
Rot. Bonds4

About [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (PubChem CID 58634621) has the molecular formula C30H37Cl2N3SiTi-2 and a molecular weight of 586.51 g/mol. Its IUPAC name is [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.

Molecular Properties

Compound Name[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
PubChem CID58634621
Molecular FormulaC30H37Cl2N3SiTi-2
Molecular Weight586.51 g/mol
Exact Mass585.16
IUPAC Name[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC[C@H]1[N-]C2C(c3ccccc3)=CC=N[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C29H34N3Si.CH3.2ClH.Ti/c1-4-26-31-27-21(20-12-6-5-7-13-20)18-19-30-29(27)32(26)33(2,3)28-24-16-10-8-14-22(24)23-15-9-11-17-25(23)28;;;;/h5-19,22-29H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t22?,23?,24?,25?,26-,27?,28?,29-;;;;/m0..../s1
InChIKeyNTHFOHRLWNHJPU-RJAYPUTFSA-L
XLogP8.41
TPSA29.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 58.41
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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Related Compounds

[(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
[(2S,3aS)-7-phenyl-2-propan-2-yl-1,2,3a,7a-tetrahydroimidazo[4,5-b]pyridin-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane
CID 58634360
[(7aR)-2,2-dimethyl-4-(3-phenylphenyl)-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
CID 58634538
carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane
CID 58634863
[(4aR,6R,7aS)-6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium
CID 58634129
[(2S,7aR)-2-ethyl-4-(3-phenylphenyl)-2,3,3a,7a-tetrahydrobenzimidazol-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane
CID 58634230
[(7aR)-4-(4-tert-butylphenyl)-3a,7a-dihydro-2H-benzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
CID 58634283
[(2S,3aS,7aS)-4-(3-phenylphenyl)-2-propan-2-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium
CID 58634317
carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane
CID 58634315
[(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium
CID 58634441
1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
CID 58634161
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The IUPAC name of [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (CID 58634621) is [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.
What is the SMILES notation for [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The canonical SMILES for [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is CC[C@H]1[N-]C2C(c3ccccc3)=CC=N[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The InChIKey is NTHFOHRLWNHJPU-RJAYPUTFSA-L. The full InChI is InChI=1S/C29H34N3Si.CH3.2ClH.Ti/c1-4-26-31-27-21(20-12-6-5-7-13-20)18-19-30-29(27)32(26)33(2,3)28-24-16-10-8-14-22(24)23-15-9-11-17-25(23)28;;;;/h5-19,22-29H,4H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2/t22?,23?,24?,25?,26-,27?,28?,29-;;;;/m0..../s1.
What are the key properties of [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
[(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium has a molecular weight of 586.51 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS)-2-ethyl-7-phenyl-3a,7a-dihydro-2H-imidazo[4,5-b]pyridin-1-id-3-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).