carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)

C31H41OTi — CID 59270133

IUPACcarbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)
SMILESCCCC1(CCC)c2ccccc2-c2ccc(-c3cccc(C(C)C)c3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C28H32O.3CH3.Ti/c1-5-16-28(17-6-2)25-13-8-7-10-23(25)24-15-14-20(18-26(24)28)22-12-9-11-21(19(3)4)27(22)29;;;;/h7-15,18-19,29H,5-6,16-17H2,1-4H3;3*1H3;/q;3*-1;+3
InChIKeyMFXKWKXQAWXBJS-UHFFFAOYSA-N
MW477.54 g/mol
LogP9.40
Rot. Bonds6

About carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)

carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+) (PubChem CID 59270133) has the molecular formula C31H41OTi and a molecular weight of 477.54 g/mol. Its IUPAC name is carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+).

Molecular Properties

Compound Namecarbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)
PubChem CID59270133
Molecular FormulaC31H41OTi
Molecular Weight477.54 g/mol
Exact Mass477.26
IUPAC Namecarbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)
SMILESCCCC1(CCC)c2ccccc2-c2ccc(-c3cccc(C(C)C)c3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C28H32O.3CH3.Ti/c1-5-16-28(17-6-2)25-13-8-7-10-23(25)24-15-14-20(18-26(24)28)22-12-9-11-21(19(3)4)27(22)29;;;;/h7-15,18-19,29H,5-6,16-17H2,1-4H3;3*1H3;/q;3*-1;+3
InChIKeyMFXKWKXQAWXBJS-UHFFFAOYSA-N
XLogP9.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 59.40
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

2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244
2-phenyl-9,9-dipropylfluorene
CID 154114384
9-(9,9-dipropylfluoren-2-yl)-10-naphthalen-2-ylanthracene
CID 91416934
3-[9,9-bis(3-methylbutyl)fluoren-2-yl]-2,7-bis[7-[9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-bis(3-methylbutyl)fluoren-2-yl]-6-(9,9-dipropylfluoren-2-yl)-9,9-dimethylfluorene
CID 59245629
2-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-bis(2-methylbutyl)-7-(7-methyl-9,9-dipropylfluoren-2-yl)fluorene
CID 23568230
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
2-(9,9-dipropylfluoren-2-yl)thiophene
CID 129094201
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
CID 59270127
9-(9,9-dipropylfluoren-2-yl)-10-[7-[9,9-dipropyl-7-[10-(4-propylphenyl)anthracen-9-yl]fluoren-2-yl]-9,9-dipropylfluoren-2-yl]anthracene
CID 20822027
9-(9,9-dipropylfluoren-2-yl)-10-[10-[7-[9,9-dipropyl-7-[10-(4-propylphenyl)anthracen-9-yl]fluoren-2-yl]-9,9-dipropylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822005

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)?
The IUPAC name of carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+) (CID 59270133) is carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+).
What is the SMILES notation for carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)?
The canonical SMILES for carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+) is CCCC1(CCC)c2ccccc2-c2ccc(-c3cccc(C(C)C)c3O)cc21.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)?
The InChIKey is MFXKWKXQAWXBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O.3CH3.Ti/c1-5-16-28(17-6-2)25-13-8-7-10-23(25)24-15-14-20(18-26(24)28)22-12-9-11-21(19(3)4)27(22)29;;;;/h7-15,18-19,29H,5-6,16-17H2,1-4H3;3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+)?
carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+) has a molecular weight of 477.54 g/mol, XLogP of 9.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-(9,9-dipropylfluoren-2-yl)-6-propan-2-ylphenol;titanium(3+) is sourced from PubChem (CID 59270133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).