[(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

C37H42Cl2N2SiTi-2 — CID 58634538

IUPAC[(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
SMILESCC1(C)[N-]C2C(c3cccc(-c4ccccc4)c3)=CC=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C36H39N2Si.CH3.2ClH.Ti/c1-36(2)37-34-28(27-17-12-16-26(24-27)25-14-6-5-7-15-25)22-13-23-33(34)38(36)39(3,4)35-31-20-10-8-18-29(31)30-19-9-11-21-32(30)35;;;;/h5-24,29-35H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t29?,30?,31?,32?,33-,34?,35?;;;;/m1..../s1
InChIKeyYBYNSPSPKAVHLL-OOCXSZIQSA-L
MW661.62 g/mol
LogP10.60
Rot. Bonds4

About [(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

[(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 (PubChem CID 58634538) has the molecular formula C37H42Cl2N2SiTi-2 and a molecular weight of 661.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58634538
Molecular FormulaC37H42Cl2N2SiTi-2
Molecular Weight661.62 g/mol
Exact Mass660.20
IUPAC Name[(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
SMILESCC1(C)[N-]C2C(c3cccc(-c4ccccc4)c3)=CC=C[C@H]2N1[Si](C)(C)C1C2C=CC=CC2C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C36H39N2Si.CH3.2ClH.Ti/c1-36(2)37-34-28(27-17-12-16-26(24-27)25-14-6-5-7-15-25)22-13-23-33(34)38(36)39(3,4)35-31-20-10-8-18-29(31)30-19-9-11-21-32(30)35;;;;/h5-24,29-35H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t29?,30?,31?,32?,33-,34?,35?;;;;/m1..../s1
InChIKeyYBYNSPSPKAVHLL-OOCXSZIQSA-L
XLogP10.60
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 510.60
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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Related Compounds

[(7aR)-4-anthracen-9-yl-2,2-dimethyl-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium
CID 58634749
[(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
[(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
[(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)-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
[(2R,3aS,7aS)-2-ethyl-4-(3-phenylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-(10H-phenazin-5-yl)silane
CID 58634764
1,3-diphenylbenzene;ethane;methane
CID 171489435
[(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
bis(1,3-diphenylbenzene);ethane
CID 144938975
2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine
CID 146609289
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)[N-]C2C(c3cccc(-c4ccccc4)c3)=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-(3-phenylphenyl)-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium?
The InChIKey is YBYNSPSPKAVHLL-OOCXSZIQSA-L. The full InChI is InChI=1S/C36H39N2Si.CH3.2ClH.Ti/c1-36(2)37-34-28(27-17-12-16-26(24-27)25-14-6-5-7-15-25)22-13-23-33(34)38(36)39(3,4)35-31-20-10-8-18-29(31)30-19-9-11-21-32(30)35;;;;/h5-24,29-35H,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t29?,30?,31?,32?,33-,34?,35?;;;;/m1..../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 661.62 g/mol, XLogP of 10.60, 4 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-(3-phenylphenyl)-3a,7a-dihydrobenzimidazol-3-id-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).