[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium

C45H65F2N2O+ — CID 11456702

IUPAC[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
SMILESCCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(F)cccc3F)c2cc1C
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/p+1/b49-41+
InChIKeyOBCNCFMPSFKCKO-RXMXZGMVSA-O
MW688.02 g/mol
LogP12.33
Rot. Bonds24

About [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium

[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium (PubChem CID 11456702) has the molecular formula C45H65F2N2O+ and a molecular weight of 688.02 g/mol. Its IUPAC name is [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium.

Molecular Properties

Compound Name[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
PubChem CID11456702
Molecular FormulaC45H65F2N2O+
Molecular Weight688.02 g/mol
Exact Mass687.51
IUPAC Name[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
SMILESCCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(F)cccc3F)c2cc1C
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/p+1/b49-41+
InChIKeyOBCNCFMPSFKCKO-RXMXZGMVSA-O
XLogP12.33
TPSA39.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.02
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

CID 2762681
CID 2762681
CID 2762680
CID 2762680
CID 45488738
CID 45488738
CID 168291830
CID 168291830
CID 17171
CID 17171
CID 16525
CID 16525
CID 56925767
CID 56925767
CID 56925770
CID 56925770
CID 71451208
CID 71451208
CID 17172
CID 17172
CID 493954
CID 493954
CID 154715790
CID 154715790

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The IUPAC name of [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium (CID 11456702) is [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium.
What is the SMILES notation for [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The canonical SMILES for [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium is CCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(F)cccc3F)c2cc1C.
What is the InChIKey of [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The InChIKey is OBCNCFMPSFKCKO-RXMXZGMVSA-O. 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/p+1/b49-41+.
What are the key properties of [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
[9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium has a molecular weight of 688.02 g/mol, XLogP of 12.33, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,6-difluorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium is sourced from PubChem (CID 11456702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).