2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium

C35H39Cl2OTi- — CID 166006366

IUPAC2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium
SMILESCc1cc(-c2ccccc2C2CC(c3ccccc3)C(c3ccccc3)C2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C34H36O.CH3.2ClH.Ti/c1-23-19-31(33(35)32(20-23)34(2,3)4)28-18-12-11-17-27(28)26-21-29(24-13-7-5-8-14-24)30(22-26)25-15-9-6-10-16-25;;;;/h5-20,26,29-30,35H,21-22H2,1-4H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyKZMAYUUPBIPIOV-UHFFFAOYSA-L
MW594.47 g/mol
LogP10.94
Rot. Bonds4

About 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium

2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium (PubChem CID 166006366) has the molecular formula C35H39Cl2OTi- and a molecular weight of 594.47 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium.

Molecular Properties

Compound Name2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium
PubChem CID166006366
Molecular FormulaC35H39Cl2OTi-
Molecular Weight594.47 g/mol
Exact Mass593.19
IUPAC Name2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium
SMILESCc1cc(-c2ccccc2C2CC(c3ccccc3)C(c3ccccc3)C2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C34H36O.CH3.2ClH.Ti/c1-23-19-31(33(35)32(20-23)34(2,3)4)28-18-12-11-17-27(28)26-21-29(24-13-7-5-8-14-24)30(22-26)25-15-9-6-10-16-25;;;;/h5-20,26,29-30,35H,21-22H2,1-4H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyKZMAYUUPBIPIOV-UHFFFAOYSA-L
XLogP10.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 510.94
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium?
The IUPAC name of 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium (CID 166006366) is 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium.
What is the SMILES notation for 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium?
The canonical SMILES for 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium is Cc1cc(-c2ccccc2C2CC(c3ccccc3)C(c3ccccc3)C2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-].
What is the InChIKey of 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium?
The InChIKey is KZMAYUUPBIPIOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36O.CH3.2ClH.Ti/c1-23-19-31(33(35)32(20-23)34(2,3)4)28-18-12-11-17-27(28)26-21-29(24-13-7-5-8-14-24)30(22-26)25-15-9-6-10-16-25;;;;/h5-20,26,29-30,35H,21-22H2,1-4H3;1H3;2*1H;/q;-1;;;+2/p-2.
What are the key properties of 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium?
2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium has a molecular weight of 594.47 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium is sourced from PubChem (CID 166006366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).