[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene

C114H175Cl2F2N2O2+ — CID 123459988

IUPAC[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene
SMILESCCCCCCCCCCCC/C=c1/cc2c(cc1C)=C(c1c(F)cccc1F)c1cc(C)c(CCCCCCCCCCCCC)cc1O2.CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2c(-c3c(Cl)cccc3Cl)c3ccc(=[N+](CCCCCCCCCCCC)CCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C67H109Cl2N2O.C47H66F2O/c1-5-9-13-17-21-25-29-33-37-41-52-70(53-42-38-34-30-26-22-18-14-10-6-2)58-48-50-60-64(56-58)72-65-57-59(49-51-61(65)66(60)67-62(68)46-45-47-63(67)69)71(54-43-39-35-31-27-23-19-15-11-7-3)55-44-40-36-32-28-24-20-16-12-8-4;1-5-7-9-11-13-15-17-19-21-23-25-28-38-34-44-40(32-36(38)3)46(47-42(48)30-27-31-43(47)49)41-33-37(4)39(35-45(41)50-44)29-26-24-22-20-18-16-14-12-10-8-6-2/h45-51,56-57H,5-44,52-55H2,1-4H3;27-28,30-35H,5-26,29H2,1-4H3/q+1;/b;38-28-
InChIKeyBLKNYWFRACAYQW-QCOXDYGDSA-N
MW1714.57 g/mol
LogP36.65
Rot. Bonds70

About [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene

[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene (PubChem CID 123459988) has the molecular formula C114H175Cl2F2N2O2+ and a molecular weight of 1714.57 g/mol. Its IUPAC name is [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene.

Molecular Properties

Compound Name[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene
PubChem CID123459988
Molecular FormulaC114H175Cl2F2N2O2+
Molecular Weight1714.57 g/mol
Exact Mass1712.30
IUPAC Name[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene
SMILESCCCCCCCCCCCC/C=c1/cc2c(cc1C)=C(c1c(F)cccc1F)c1cc(C)c(CCCCCCCCCCCCC)cc1O2.CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2c(-c3c(Cl)cccc3Cl)c3ccc(=[N+](CCCCCCCCCCCC)CCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C67H109Cl2N2O.C47H66F2O/c1-5-9-13-17-21-25-29-33-37-41-52-70(53-42-38-34-30-26-22-18-14-10-6-2)58-48-50-60-64(56-58)72-65-57-59(49-51-61(65)66(60)67-62(68)46-45-47-63(67)69)71(54-43-39-35-31-27-23-19-15-11-7-3)55-44-40-36-32-28-24-20-16-12-8-4;1-5-7-9-11-13-15-17-19-21-23-25-28-38-34-44-40(32-36(38)3)46(47-42(48)30-27-31-43(47)49)41-33-37(4)39(35-45(41)50-44)29-26-24-22-20-18-16-14-12-10-8-6-2/h45-51,56-57H,5-44,52-55H2,1-4H3;27-28,30-35H,5-26,29H2,1-4H3/q+1;/b;38-28-
InChIKeyBLKNYWFRACAYQW-QCOXDYGDSA-N
XLogP36.65
TPSA28.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.57
LogP ≤ 536.65
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene?
The IUPAC name of [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene (CID 123459988) is [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene.
What is the SMILES notation for [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene?
The canonical SMILES for [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene is CCCCCCCCCCCC/C=c1/cc2c(cc1C)=C(c1c(F)cccc1F)c1cc(C)c(CCCCCCCCCCCCC)cc1O2.CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2c(-c3c(Cl)cccc3Cl)c3ccc(=[N+](CCCCCCCCCCCC)CCCCCCCCCCCC)cc-3oc2c1.
What is the InChIKey of [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene?
The InChIKey is BLKNYWFRACAYQW-QCOXDYGDSA-N. The full InChI is InChI=1S/C67H109Cl2N2O.C47H66F2O/c1-5-9-13-17-21-25-29-33-37-41-52-70(53-42-38-34-30-26-22-18-14-10-6-2)58-48-50-60-64(56-58)72-65-57-59(49-51-61(65)66(60)67-62(68)46-45-47-63(67)69)71(54-43-39-35-31-27-23-19-15-11-7-3)55-44-40-36-32-28-24-20-16-12-8-4;1-5-7-9-11-13-15-17-19-21-23-25-28-38-34-44-40(32-36(38)3)46(47-42(48)30-27-31-43(47)49)41-33-37(4)39(35-45(41)50-44)29-26-24-22-20-18-16-14-12-10-8-6-2/h45-51,56-57H,5-44,52-55H2,1-4H3;27-28,30-35H,5-26,29H2,1-4H3/q+1;/b;38-28-.
What are the key properties of [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene?
[9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene has a molecular weight of 1714.57 g/mol, XLogP of 36.65, 70 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,6-dichlorophenyl)-6-(didodecylamino)xanthen-3-ylidene]-didodecylazanium;(6Z)-9-(2,6-difluorophenyl)-2,7-dimethyl-3-tridecyl-6-tridecylidenexanthene is sourced from PubChem (CID 123459988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).