bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride

C39H40Cl2Ti-2 — CID 87146851

IUPACbis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)c1ccc2c(c1)[cH-]c1cc(C(C)C)ccc12.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H21.C15H14.C5H5.2ClH.Ti/c1-12(2)14-5-7-18-16(9-14)11-17-10-15(13(3)4)6-8-19(17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQWHZBZXLMNWWRF-UHFFFAOYSA-L
MW627.52 g/mol
LogP4.69
Rot. Bonds4

About bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride

bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride (PubChem CID 87146851) has the molecular formula C39H40Cl2Ti-2 and a molecular weight of 627.52 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
PubChem CID87146851
Molecular FormulaC39H40Cl2Ti-2
Molecular Weight627.52 g/mol
Exact Mass626.20
IUPAC Namebis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)c1ccc2c(c1)[cH-]c1cc(C(C)C)ccc12.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H21.C15H14.C5H5.2ClH.Ti/c1-12(2)14-5-7-18-16(9-14)11-17-10-15(13(3)4)6-8-19(17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQWHZBZXLMNWWRF-UHFFFAOYSA-L
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-Methylcholanthrene
CID 1674
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Benzo(J)Fluoranthene
CID 9152
Benzo(a)fluoranthene
CID 9146
Dibenzo(a,e)fluoranthene
CID 21480
11H-Benzo(a)fluorene
CID 9195
11H-Benzo(b)fluorene
CID 9201
7H-Benzo(c)fluorene
CID 9150
Indeno(1,2,3-hi)chrysene
CID 130669
2-Methylfluoranthene
CID 35702

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride (CID 87146851) is bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is CC(C)c1ccc2c(c1)[cH-]c1cc(C(C)C)ccc12.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The InChIKey is QWHZBZXLMNWWRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H21.C15H14.C5H5.2ClH.Ti/c1-12(2)14-5-7-18-16(9-14)11-17-10-15(13(3)4)6-8-19(17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride has a molecular weight of 627.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87146851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).