2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride

C27H32Cl2OTi — CID 87486951

IUPAC2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride
SMILESCC(C)(C)c1cc(C2c3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C27H30O.2ClH.Ti/c1-26(2,3)17-15-22(25(28)23(16-17)27(4,5)6)24-20-13-9-7-11-18(20)19-12-8-10-14-21(19)24;;;/h7-16,24,28H,1-6H3;2*1H;
InChIKeySBUAZSDNAYJBFL-UHFFFAOYSA-N
MW491.33 g/mol
LogP7.99
Rot. Bonds1

About 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride

2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride (PubChem CID 87486951) has the molecular formula C27H32Cl2OTi and a molecular weight of 491.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride
PubChem CID87486951
Molecular FormulaC27H32Cl2OTi
Molecular Weight491.33 g/mol
Exact Mass490.13
IUPAC Name2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride
SMILESCC(C)(C)c1cc(C2c3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C27H30O.2ClH.Ti/c1-26(2,3)17-15-22(25(28)23(16-17)27(4,5)6)24-20-13-9-7-11-18(20)19-12-8-10-14-21(19)24;;;/h7-16,24,28H,1-6H3;2*1H;
InChIKeySBUAZSDNAYJBFL-UHFFFAOYSA-N
XLogP7.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 136811295
2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride
CID 158755314
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
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CID 170873937
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CID 166006375
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
2,4-ditert-butyl-6-[(2R,4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
CID 102275565
1-tert-butyl-9H-fluoren-9-ol
CID 126502935
2-(3,5-ditert-butyl-4-hydroxyphenyl)benzohydrazide
CID 87280796
2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
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-ethyl-1H-inden-1-yl)phenol
CID 141043796

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride?
The IUPAC name of 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride (CID 87486951) is 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride.
What is the SMILES notation for 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride?
The canonical SMILES for 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride is CC(C)(C)c1cc(C2c3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti].
What is the InChIKey of 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride?
The InChIKey is SBUAZSDNAYJBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O.2ClH.Ti/c1-26(2,3)17-15-22(25(28)23(16-17)27(4,5)6)24-20-13-9-7-11-18(20)19-12-8-10-14-21(19)24;;;/h7-16,24,28H,1-6H3;2*1H;.
What are the key properties of 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride?
2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride has a molecular weight of 491.33 g/mol, XLogP of 7.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride is sourced from PubChem (CID 87486951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).