[(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

C47H58Cl2N2SiTi-2 — CID 58634749

IUPAC[(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
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2[Si](C)(C)N1[C@@H]2C=CC=C(c3c4ccccc4cc4ccccc34)C2[N-]C1(C)C.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C46H55N2Si.CH3.2ClH.Ti/c1-44(2,3)31-22-24-35-36-25-23-32(45(4,5)6)28-39(36)43(38(35)27-31)49(9,10)48-40-21-15-20-37(42(40)47-46(48,7)8)41-33-18-13-11-16-29(33)26-30-17-12-14-19-34(30)41;;;;/h11-28,35-36,38-40,42-43H,1-10H3;1H3;2*1H;/q2*-1;;;+2/p-2/t35?,36?,38?,39?,40-,42?,43?;;;;/m1..../s1
InChIKeyDJVQFOZVTLCIDG-ZHMPZLSQSA-L
MW797.85 g/mol
LogP14.07
Rot. Bonds3

About [(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

[(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 (PubChem CID 58634749) has the molecular formula C47H58Cl2N2SiTi-2 and a molecular weight of 797.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58634749
Molecular FormulaC47H58Cl2N2SiTi-2
Molecular Weight797.85 g/mol
Exact Mass796.32
IUPAC Name[(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
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2[Si](C)(C)N1[C@@H]2C=CC=C(c3c4ccccc4cc4ccccc34)C2[N-]C1(C)C.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C46H55N2Si.CH3.2ClH.Ti/c1-44(2,3)31-22-24-35-36-25-23-32(45(4,5)6)28-39(36)43(38(35)27-31)49(9,10)48-40-21-15-20-37(42(40)47-46(48,7)8)41-33-18-13-11-16-29(33)26-30-17-12-14-19-34(30)41;;;;/h11-28,35-36,38-40,42-43H,1-10H3;1H3;2*1H;/q2*-1;;;+2/p-2/t35?,36?,38?,39?,40-,42?,43?;;;;/m1..../s1
InChIKeyDJVQFOZVTLCIDG-ZHMPZLSQSA-L
XLogP14.07
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.85
LogP ≤ 514.07
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(4-anthracen-9-yl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethyl-(2,3,4,5-tetramethylcyclopentyl)silane
CID 162694927
[(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
4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl-(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(5-phenyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silane;carbanide;(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-(5-methyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;tris(dichlorozirconium(2+))
CID 162279886
[(7aR)-2,2-dimethyl-4-(2-phenylethynyl)-3a,7a-dihydro-3H-benzimidazol-1-yl]-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane
CID 58634752
3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole
CID 134250053
carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)
CID 171437847
carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279296
anthracen-9-yl-(2-phenylazanidylphenyl)azanide;dichlorotitanium
CID 21130214
2-anthracen-9-yl-N-tert-butylimidazo[1,2-a]pyridin-3-amine
CID 71461760
carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)
CID 23281341
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2[Si](C)(C)N1[C@@H]2C=CC=C(c3c4ccccc4cc4ccccc34)C2[N-]C1(C)C.Cl[Ti]Cl.[CH3-].
What is the InChIKey of [(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?
The InChIKey is DJVQFOZVTLCIDG-ZHMPZLSQSA-L. The full InChI is InChI=1S/C46H55N2Si.CH3.2ClH.Ti/c1-44(2,3)31-22-24-35-36-25-23-32(45(4,5)6)28-39(36)43(38(35)27-31)49(9,10)48-40-21-15-20-37(42(40)47-46(48,7)8)41-33-18-13-11-16-29(33)26-30-17-12-14-19-34(30)41;;;;/h11-28,35-36,38-40,42-43H,1-10H3;1H3;2*1H;/q2*-1;;;+2/p-2/t35?,36?,38?,39?,40-,42?,43?;;;;/m1..../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 797.85 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58634749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).