2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C30H32Cl2Ti-2 — CID 87146088

IUPAC2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1[c-]c2c(cc1)-c1ccc(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H13.C10H14.C5H5.2ClH.Ti/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h3-7H,9H2,1-2H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyTTZIUGPUAXPHBA-UHFFFAOYSA-L
MW511.36 g/mol
LogP1.15
Rot. Bonds

About 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87146088) has the molecular formula C30H32Cl2Ti-2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Name2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87146088
Molecular FormulaC30H32Cl2Ti-2
Molecular Weight511.36 g/mol
Exact Mass510.14
IUPAC Name2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1[c-]c2c(cc1)-c1ccc(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H13.C10H14.C5H5.2ClH.Ti/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h3-7H,9H2,1-2H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyTTZIUGPUAXPHBA-UHFFFAOYSA-L
XLogP1.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87146088) is 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is TTZIUGPUAXPHBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C10H14.C5H5.2ClH.Ti/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h3-7H,9H2,1-2H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?
2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 511.36 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87146088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).