carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium

C32H43Cl2OTi- — CID 166006375

IUPACcarbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium
SMILESCC1=CC=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C31H40O.CH3.2ClH.Ti/c1-19-13-14-20(2)26-16-21(15-25(19)26)23-11-9-10-12-24(23)27-17-22(30(3,4)5)18-28(29(27)32)31(6,7)8;;;;/h9-14,17-18,21,25-26,32H,15-16H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyNXDBTGBAXZVNSA-UHFFFAOYSA-L
MW562.47 g/mol
LogP10.50
Rot. Bonds2

About carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium

carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium (PubChem CID 166006375) has the molecular formula C32H43Cl2OTi- and a molecular weight of 562.47 g/mol. Its IUPAC name is carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium.

Molecular Properties

Compound Namecarbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium
PubChem CID166006375
Molecular FormulaC32H43Cl2OTi-
Molecular Weight562.47 g/mol
Exact Mass561.22
IUPAC Namecarbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium
SMILESCC1=CC=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C31H40O.CH3.2ClH.Ti/c1-19-13-14-20(2)26-16-21(15-25(19)26)23-11-9-10-12-24(23)27-17-22(30(3,4)5)18-28(29(27)32)31(6,7)8;;;;/h9-14,17-18,21,25-26,32H,15-16H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyNXDBTGBAXZVNSA-UHFFFAOYSA-L
XLogP10.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 510.50
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

carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium
CID 166006373
2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium
CID 166006366
2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride
CID 87486951
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol
CID 136811295
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 122373316
2-[4,5-bis(2-chlorophenyl)-1-methylimidazol-2-yl]-4,6-ditert-butylphenol
CID 136609130
2,4-ditert-butyl-6-[2-(4,7-difluoro-1H-inden-2-yl)phenyl]phenol
CID 166006395
2,4-ditert-butyl-6-[6-(2-fluorophenyl)-2-pyridinyl]phenol
CID 136790275
1-tert-butyl-9H-fluoren-9-ol
CID 126502935
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414

Frequently Asked Questions

What is the IUPAC name of carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium?
The IUPAC name of carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium (CID 166006375) is carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium.
What is the SMILES notation for carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium?
The canonical SMILES for carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium is CC1=CC=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium?
The InChIKey is NXDBTGBAXZVNSA-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H40O.CH3.2ClH.Ti/c1-19-13-14-20(2)26-16-21(15-25(19)26)23-11-9-10-12-24(23)27-17-22(30(3,4)5)18-28(29(27)32)31(6,7)8;;;;/h9-14,17-18,21,25-26,32H,15-16H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2.
What are the key properties of carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium?
carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium has a molecular weight of 562.47 g/mol, XLogP of 10.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,4-ditert-butyl-6-[2-(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)phenyl]phenol;dichlorotitanium is sourced from PubChem (CID 166006375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).