[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride

C75H63ClN4O4S2 — CID 71508605

IUPAC[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(s6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4s7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C75H63N4O4S2.ClH/c1-5-78(6-2)53-31-35-58-64(47-53)83-65-48-54(79(7-3)8-4)32-36-59(65)74(58)56-27-18-19-28-57(56)75(80)82-46-20-45-81-55-33-29-52(30-34-55)73-63-40-39-62(77-63)72(51-25-16-11-17-26-51)67-42-41-66(84-67)70(49-21-12-9-13-22-49)60-37-38-61(76-60)71(50-23-14-10-15-24-50)68-43-44-69(73)85-68;/h9-19,21-44,47-48H,5-8,20,45-46H2,1-4H3;1H/q+1;/p-1/b70-60-,70-66-,71-61-,71-68-,72-62-,72-67-,73-63-,73-69-;
InChIKeyVZSIBKHTXOUMCV-ICHJWOEJSA-M
MW1183.94 g/mol
LogP15.60
Rot. Bonds16

About [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride

[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride (PubChem CID 71508605) has the molecular formula C75H63ClN4O4S2 and a molecular weight of 1183.94 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
PubChem CID71508605
Molecular FormulaC75H63ClN4O4S2
Molecular Weight1183.94 g/mol
Exact Mass1182.40
IUPAC Name[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(s6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4s7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C75H63N4O4S2.ClH/c1-5-78(6-2)53-31-35-58-64(47-53)83-65-48-54(79(7-3)8-4)32-36-59(65)74(58)56-27-18-19-28-57(56)75(80)82-46-20-45-81-55-33-29-52(30-34-55)73-63-40-39-62(77-63)72(51-25-16-11-17-26-51)67-42-41-66(84-67)70(49-21-12-9-13-22-49)60-37-38-61(76-60)71(50-23-14-10-15-24-50)68-43-44-69(73)85-68;/h9-19,21-44,47-48H,5-8,20,45-46H2,1-4H3;1H/q+1;/p-1/b70-60-,70-66-,71-61-,71-68-,72-62-,72-67-,73-63-,73-69-;
InChIKeyVZSIBKHTXOUMCV-ICHJWOEJSA-M
XLogP15.60
TPSA80.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.94
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride (CID 71508605) is [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(s6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4s7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is VZSIBKHTXOUMCV-ICHJWOEJSA-M. The full InChI is InChI=1S/C75H63N4O4S2.ClH/c1-5-78(6-2)53-31-35-58-64(47-53)83-65-48-54(79(7-3)8-4)32-36-59(65)74(58)56-27-18-19-28-57(56)75(80)82-46-20-45-81-55-33-29-52(30-34-55)73-63-40-39-62(77-63)72(51-25-16-11-17-26-51)67-42-41-66(84-67)70(49-21-12-9-13-22-49)60-37-38-61(76-60)71(50-23-14-10-15-24-50)68-43-44-69(73)85-68;/h9-19,21-44,47-48H,5-8,20,45-46H2,1-4H3;1H/q+1;/p-1/b70-60-,70-66-,71-61-,71-68-,72-62-,72-67-,73-63-,73-69-;.
What are the key properties of [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
[6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 1183.94 g/mol, XLogP of 15.60, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 71508605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).