carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)

C38H49OTi — CID 59270127

IUPACcarbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(O)ccc4ccccc34)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C35H40O.3CH3.Ti/c1-3-5-7-13-23-35(24-14-8-6-4-2)31-18-12-11-17-29(31)30-21-19-27(25-32(30)35)34-28-16-10-9-15-26(28)20-22-33(34)36;;;;/h9-12,15-22,25,36H,3-8,13-14,23-24H2,1-2H3;3*1H3;/q;3*-1;+3
InChIKeyACUFUHHYHLSFCB-UHFFFAOYSA-N
MW569.68 g/mol
LogP11.77
Rot. Bonds11

About carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)

carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+) (PubChem CID 59270127) has the molecular formula C38H49OTi and a molecular weight of 569.68 g/mol. Its IUPAC name is carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+).

Molecular Properties

Compound Namecarbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
PubChem CID59270127
Molecular FormulaC38H49OTi
Molecular Weight569.68 g/mol
Exact Mass569.33
IUPAC Namecarbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(O)ccc4ccccc34)cc21.[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C35H40O.3CH3.Ti/c1-3-5-7-13-23-35(24-14-8-6-4-2)31-18-12-11-17-29(31)30-21-19-27(25-32(30)35)34-28-16-10-9-15-26(28)20-22-33(34)36;;;;/h9-12,15-22,25,36H,3-8,13-14,23-24H2,1-2H3;3*1H3;/q;3*-1;+3
InChIKeyACUFUHHYHLSFCB-UHFFFAOYSA-N
XLogP11.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 511.77
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

9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
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-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
7,7-dioctylbenzo[c]fluorene
CID 59595496
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9-(9,9-dipropylfluoren-2-yl)-10-naphthalen-2-ylanthracene
CID 91416934
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644

Frequently Asked Questions

What is the IUPAC name of carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)?
The IUPAC name of carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+) (CID 59270127) is carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+).
What is the SMILES notation for carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)?
The canonical SMILES for carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+) is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(O)ccc4ccccc34)cc21.[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)?
The InChIKey is ACUFUHHYHLSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O.3CH3.Ti/c1-3-5-7-13-23-35(24-14-8-6-4-2)31-18-12-11-17-29(31)30-21-19-27(25-32(30)35)34-28-16-10-9-15-26(28)20-22-33(34)36;;;;/h9-12,15-22,25,36H,3-8,13-14,23-24H2,1-2H3;3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)?
carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+) has a molecular weight of 569.68 g/mol, XLogP of 11.77, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+) is sourced from PubChem (CID 59270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).