bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride

C76H60Cl2Ti2-2 — CID 22012855

IUPACbis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride
SMILESCC(=[Ti+2])c1ccccc1.CC(=[Ti+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/2C25H17.2C8H8.2C5H5.2ClH.2Ti/c2*1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;;/h2*1-15H,17H2;2*3-7H,1H3;2*1-3H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyAAAMIRGLEQFUCV-UHFFFAOYSA-L
MW1139.96 g/mol
LogP12.95
Rot. Bonds6

About bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride (PubChem CID 22012855) has the molecular formula C76H60Cl2Ti2-2 and a molecular weight of 1139.96 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride
PubChem CID22012855
Molecular FormulaC76H60Cl2Ti2-2
Molecular Weight1139.96 g/mol
Exact Mass1138.30
IUPAC Namebis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride
SMILESCC(=[Ti+2])c1ccccc1.CC(=[Ti+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/2C25H17.2C8H8.2C5H5.2ClH.2Ti/c2*1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;;/h2*1-15H,17H2;2*3-7H,1H3;2*1-3H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyAAAMIRGLEQFUCV-UHFFFAOYSA-L
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.96
LogP ≤ 512.95
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 bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride (CID 22012855) is bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride is CC(=[Ti+2])c1ccccc1.CC(=[Ti+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride?
The InChIKey is AAAMIRGLEQFUCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H17.2C8H8.2C5H5.2ClH.2Ti/c2*1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;;/h2*1-15H,17H2;2*3-7H,1H3;2*1-3H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride?
bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride has a molecular weight of 1139.96 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(2,7-diphenyl-1,9-dihydrofluoren-1-ide);bis(1-phenylethylidenetitanium(2+));dichloride is sourced from PubChem (CID 22012855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).