[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide

C75H65IN6O4 — CID 46225652

IUPAC[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[I-]
InChIInChI=1S/C75H64N6O4.HI/c1-5-80(6-2)53-31-35-58-68(47-53)85-69-48-54(81(7-3)8-4)32-36-59(69)74(58)56-27-18-19-28-57(56)75(82)84-46-20-45-83-55-33-29-52(30-34-55)73-66-43-41-64(78-66)71(50-23-14-10-15-24-50)62-39-37-60(76-62)70(49-21-12-9-13-22-49)61-38-40-63(77-61)72(51-25-16-11-17-26-51)65-42-44-67(73)79-65;/h9-19,21-44,47-48,82H,5-8,20,45-46H2,1-4H3;1H/b70-60-,70-61-,71-62-,71-64-,72-63-,72-65-,73-66-,73-67-;
InChIKeyYELLPNUIGYZHSI-XWSDMCGASA-N
MW1241.29 g/mol
LogP14.13
Rot. Bonds16

About [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide

[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide (PubChem CID 46225652) has the molecular formula C75H65IN6O4 and a molecular weight of 1241.29 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide
PubChem CID46225652
Molecular FormulaC75H65IN6O4
Molecular Weight1241.29 g/mol
Exact Mass1240.41
IUPAC Name[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[I-]
InChIInChI=1S/C75H64N6O4.HI/c1-5-80(6-2)53-31-35-58-68(47-53)85-69-48-54(81(7-3)8-4)32-36-59(69)74(58)56-27-18-19-28-57(56)75(82)84-46-20-45-83-55-33-29-52(30-34-55)73-66-43-41-64(78-66)71(50-23-14-10-15-24-50)62-39-37-60(76-62)70(49-21-12-9-13-22-49)61-38-40-63(77-61)72(51-25-16-11-17-26-51)65-42-44-67(73)79-65;/h9-19,21-44,47-48,82H,5-8,20,45-46H2,1-4H3;1H/b70-60-,70-61-,71-62-,71-64-,72-63-,72-65-,73-66-,73-67-;
InChIKeyYELLPNUIGYZHSI-XWSDMCGASA-N
XLogP14.13
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.29
LogP ≤ 514.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide?
The IUPAC name of [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide (CID 46225652) is [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide.
What is the SMILES notation for [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide?
The canonical SMILES for [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide is CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[I-].
What is the InChIKey of [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide?
The InChIKey is YELLPNUIGYZHSI-XWSDMCGASA-N. The full InChI is InChI=1S/C75H64N6O4.HI/c1-5-80(6-2)53-31-35-58-68(47-53)85-69-48-54(81(7-3)8-4)32-36-59(69)74(58)56-27-18-19-28-57(56)75(82)84-46-20-45-83-55-33-29-52(30-34-55)73-66-43-41-64(78-66)71(50-23-14-10-15-24-50)62-39-37-60(76-62)70(49-21-12-9-13-22-49)61-38-40-63(77-61)72(51-25-16-11-17-26-51)65-42-44-67(73)79-65;/h9-19,21-44,47-48,82H,5-8,20,45-46H2,1-4H3;1H/b70-60-,70-61-,71-62-,71-64-,72-63-,72-65-,73-66-,73-67-;.
What are the key properties of [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide?
[6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide has a molecular weight of 1241.29 g/mol, XLogP of 14.13, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide is sourced from PubChem (CID 46225652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).