2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride

C46H48Cl2Ti-2 — CID 87146323

IUPAC2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
SMILESCc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H29.C10H14.C5H5.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-17H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYDBLZHXNCJILPB-UHFFFAOYSA-L
MW719.66 g/mol
LogP6.37
Rot. Bonds2

About 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride

2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride (PubChem CID 87146323) has the molecular formula C46H48Cl2Ti-2 and a molecular weight of 719.66 g/mol. Its IUPAC name is 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
PubChem CID87146323
Molecular FormulaC46H48Cl2Ti-2
Molecular Weight719.66 g/mol
Exact Mass718.26
IUPAC Name2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
SMILESCc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H29.C10H14.C5H5.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-17H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYDBLZHXNCJILPB-UHFFFAOYSA-L
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.66
LogP ≤ 56.37
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+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?
The IUPAC name of 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride (CID 87146323) is 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?
The canonical SMILES for 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride is Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?
The InChIKey is YDBLZHXNCJILPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C10H14.C5H5.2ClH.Ti/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-17H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride?
2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride has a molecular weight of 719.66 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87146323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).