carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)

C35H49OTi — CID 59270117

IUPACcarbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C)ccc3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C32H40O.3CH3.Ti/c1-4-6-8-12-20-32(21-13-9-7-5-2)29-15-11-10-14-26(29)27-18-17-25(23-30(27)32)28-22-24(3)16-19-31(28)33;;;;/h10-11,14-19,22-23,33H,4-9,12-13,20-21H2,1-3H3;3*1H3;/q;3*-1;+3
InChIKeyHAWAPRWMHWLTKK-UHFFFAOYSA-N
MW533.64 g/mol
LogP10.92
Rot. Bonds11

About carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)

carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+) (PubChem CID 59270117) has the molecular formula C35H49OTi and a molecular weight of 533.64 g/mol. Its IUPAC name is carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+).

Molecular Properties

Compound Namecarbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
PubChem CID59270117
Molecular FormulaC35H49OTi
Molecular Weight533.64 g/mol
Exact Mass533.33
IUPAC Namecarbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C)ccc3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C32H40O.3CH3.Ti/c1-4-6-8-12-20-32(21-13-9-7-5-2)29-15-11-10-14-26(29)27-18-17-25(23-30(27)32)28-22-24(3)16-19-31(28)33;;;;/h10-11,14-19,22-23,33H,4-9,12-13,20-21H2,1-3H3;3*1H3;/q;3*-1;+3
InChIKeyHAWAPRWMHWLTKK-UHFFFAOYSA-N
XLogP10.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
CID 59270127
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)?
The IUPAC name of carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+) (CID 59270117) is carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+).
What is the SMILES notation for carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)?
The canonical SMILES for carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+) is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C)ccc3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)?
The InChIKey is HAWAPRWMHWLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O.3CH3.Ti/c1-4-6-8-12-20-32(21-13-9-7-5-2)29-15-11-10-14-26(29)27-18-17-25(23-30(27)32)28-22-24(3)16-19-31(28)33;;;;/h10-11,14-19,22-23,33H,4-9,12-13,20-21H2,1-3H3;3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)?
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+) has a molecular weight of 533.64 g/mol, XLogP of 10.92, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+) is sourced from PubChem (CID 59270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).