[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

C32H37Cl2F3N2SiTi-2 — CID 58634947

IUPAC[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC1(C)[N-]C2C(c3ccc(C(F)(F)F)cc3)=CC=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C31H34F3N2Si.CH3.2ClH.Ti/c1-30(2)35-28-22(20-16-18-21(19-17-20)31(32,33)34)14-9-15-27(28)36(30)37(3,4)29-25-12-7-5-10-23(25)24-11-6-8-13-26(24)29;;;;/h5-19,23-29H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t23?,24?,25?,26?,27-,28?,29?;;;;/m1..../s1
InChIKeyFLNKIQZDASROCK-HREBMWKYSA-L
MW653.52 g/mol
LogP9.95
Rot. Bonds3

About [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium

[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (PubChem CID 58634947) has the molecular formula C32H37Cl2F3N2SiTi-2 and a molecular weight of 653.52 g/mol. Its IUPAC name is [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.

Molecular Properties

Compound Name[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
PubChem CID58634947
Molecular FormulaC32H37Cl2F3N2SiTi-2
Molecular Weight653.52 g/mol
Exact Mass652.15
IUPAC Name[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
SMILESCC1(C)[N-]C2C(c3ccc(C(F)(F)F)cc3)=CC=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C31H34F3N2Si.CH3.2ClH.Ti/c1-30(2)35-28-22(20-16-18-21(19-17-20)31(32,33)34)14-9-15-27(28)36(30)37(3,4)29-25-12-7-5-10-23(25)24-11-6-8-13-26(24)29;;;;/h5-19,23-29H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t23?,24?,25?,26?,27-,28?,29?;;;;/m1..../s1
InChIKeyFLNKIQZDASROCK-HREBMWKYSA-L
XLogP9.95
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.52
LogP ≤ 59.95
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 [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The IUPAC name of [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium (CID 58634947) is [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium.
What is the SMILES notation for [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The canonical SMILES for [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is CC1(C)[N-]C2C(c3ccc(C(F)(F)F)cc3)=CC=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The InChIKey is FLNKIQZDASROCK-HREBMWKYSA-L. The full InChI is InChI=1S/C31H34F3N2Si.CH3.2ClH.Ti/c1-30(2)35-28-22(20-16-18-21(19-17-20)31(32,33)34)14-9-15-27(28)36(30)37(3,4)29-25-12-7-5-10-23(25)24-11-6-8-13-26(24)29;;;;/h5-19,23-29H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t23?,24?,25?,26?,27-,28?,29?;;;;/m1..../s1.
What are the key properties of [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
[(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium has a molecular weight of 653.52 g/mol, XLogP of 9.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).