9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine

C45H64F2N2O — CID 11456703

IUPAC9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine
SMILESCCCCCCCCCCCC/N=c1\cc2oc3cc(NCCCCCCCCCCCC)c(C)cc3c(-c3c(F)cccc3F)c-2cc1C
InChIInChI=1S/C45H64F2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/b49-41+
InChIKeyOBCNCFMPSFKCKO-RXMXZGMVSA-N
MW687.02 g/mol
LogP14.25
Rot. Bonds24

About 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine

9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine (PubChem CID 11456703) has the molecular formula C45H64F2N2O and a molecular weight of 687.02 g/mol. Its IUPAC name is 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine.

Molecular Properties

Compound Name9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine
PubChem CID11456703
Molecular FormulaC45H64F2N2O
Molecular Weight687.02 g/mol
Exact Mass686.50
IUPAC Name9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine
SMILESCCCCCCCCCCCC/N=c1\cc2oc3cc(NCCCCCCCCCCCC)c(C)cc3c(-c3c(F)cccc3F)c-2cc1C
InChIInChI=1S/C45H64F2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/b49-41+
InChIKeyOBCNCFMPSFKCKO-RXMXZGMVSA-N
XLogP14.25
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 514.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine?
The IUPAC name of 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine (CID 11456703) is 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine.
What is the SMILES notation for 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine?
The canonical SMILES for 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine is CCCCCCCCCCCC/N=c1\cc2oc3cc(NCCCCCCCCCCCC)c(C)cc3c(-c3c(F)cccc3F)c-2cc1C.
What is the InChIKey of 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine?
The InChIKey is OBCNCFMPSFKCKO-RXMXZGMVSA-N. The full InChI is InChI=1S/C45H64F2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/b49-41+.
What are the key properties of 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine?
9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine has a molecular weight of 687.02 g/mol, XLogP of 14.25, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-difluorophenyl)-N-dodecyl-6-dodecylimino-2,7-dimethylxanthen-3-amine is sourced from PubChem (CID 11456703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).