benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride

C36H29Cl2OTi- — CID 172685533

IUPACbenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride
SMILESOc1cccc(-c2ccccc2)c1-c1ccccc1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C18H14O.C13H10.C5H5.2ClH.Ti/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-13,19H;1-10H;1-5H;2*1H;/q;;-1;;;+2/p-2
InChIKeyJSETVZNHUXGPKG-UHFFFAOYSA-L
MW596.40 g/mol
LogP2.94
Rot. Bonds4

About benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride

benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride (PubChem CID 172685533) has the molecular formula C36H29Cl2OTi- and a molecular weight of 596.40 g/mol. Its IUPAC name is benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride
PubChem CID172685533
Molecular FormulaC36H29Cl2OTi-
Molecular Weight596.40 g/mol
Exact Mass595.11
IUPAC Namebenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride
SMILESOc1cccc(-c2ccccc2)c1-c1ccccc1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C18H14O.C13H10.C5H5.2ClH.Ti/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-13,19H;1-10H;1-5H;2*1H;/q;;-1;;;+2/p-2
InChIKeyJSETVZNHUXGPKG-UHFFFAOYSA-L
XLogP2.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-diphenylphenoxy)phenol
CID 66866690
2-(2-hydroxy-6-phenylphenyl)-6-phenylphenol
CID 155664156
2-(2-phenylphenyl)benzene-1,3-diol
CID 66853518
2,3-bis(4-methylphenyl)phenol
CID 175749747
1,2-diphenyl-3-prop-1-en-2-ylbenzene
CID 142394581
3-amino-2-phenylphenol;2-phenylphenol
CID 67542566
acetylene;3-phenylbenzene-1,2-diol
CID 70170334
9-(2,6-diphenylphenyl)-10-[10-(2,6-diphenylphenyl)anthracen-9-yl]anthracene
CID 140754619
2,4,6-tris(2,3-diphenylphenyl)-1,3,5-triazine
CID 171052343
2,3-bis(3-iodophenyl)phenol
CID 174395473
4-(2,3-diphenylphenyl)buta-1,3-dien-1-ol
CID 88847819
2-phenyl-6-prop-1-en-2-ylphenol
CID 154380547

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride?
The IUPAC name of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride (CID 172685533) is benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride.
What is the SMILES notation for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride?
The canonical SMILES for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride is Oc1cccc(-c2ccccc2)c1-c1ccccc1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride?
The InChIKey is JSETVZNHUXGPKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14O.C13H10.C5H5.2ClH.Ti/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-13,19H;1-10H;1-5H;2*1H;/q;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride?
benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride has a molecular weight of 596.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;2,3-diphenylphenol;dichloride is sourced from PubChem (CID 172685533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).