benzene;chlorotitanium(3+);octadecane

C30H47ClTi — CID 139936687

IUPACbenzene;chlorotitanium(3+);octadecane
SMILESCl[Ti+3].[CH2-]CCCCCCCCCCCCCCCCC.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C18H37.2C6H5.ClH.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;;/h1,3-18H2,2H3;2*1-5H;1H;/q3*-1;;+4/p-1
InChIKeyWSYRMFZQTUQIEP-UHFFFAOYSA-M
MW491.03 g/mol
LogP10.74
Rot. Bonds15

About benzene;chlorotitanium(3+);octadecane

benzene;chlorotitanium(3+);octadecane (PubChem CID 139936687) has the molecular formula C30H47ClTi and a molecular weight of 491.03 g/mol. Its IUPAC name is benzene;chlorotitanium(3+);octadecane.

Molecular Properties

Compound Namebenzene;chlorotitanium(3+);octadecane
PubChem CID139936687
Molecular FormulaC30H47ClTi
Molecular Weight491.03 g/mol
Exact Mass490.28
IUPAC Namebenzene;chlorotitanium(3+);octadecane
SMILESCl[Ti+3].[CH2-]CCCCCCCCCCCCCCCCC.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C18H37.2C6H5.ClH.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;;/h1,3-18H2,2H3;2*1-5H;1H;/q3*-1;;+4/p-1
InChIKeyWSYRMFZQTUQIEP-UHFFFAOYSA-M
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;chlorotitanium(3+);octadecane?
The IUPAC name of benzene;chlorotitanium(3+);octadecane (CID 139936687) is benzene;chlorotitanium(3+);octadecane.
What is the SMILES notation for benzene;chlorotitanium(3+);octadecane?
The canonical SMILES for benzene;chlorotitanium(3+);octadecane is Cl[Ti+3].[CH2-]CCCCCCCCCCCCCCCCC.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;chlorotitanium(3+);octadecane?
The InChIKey is WSYRMFZQTUQIEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37.2C6H5.ClH.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;;/h1,3-18H2,2H3;2*1-5H;1H;/q3*-1;;+4/p-1.
What are the key properties of benzene;chlorotitanium(3+);octadecane?
benzene;chlorotitanium(3+);octadecane has a molecular weight of 491.03 g/mol, XLogP of 10.74, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;chlorotitanium(3+);octadecane is sourced from PubChem (CID 139936687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).