(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate

C72H88F12IN3O6P2 — CID 158011622

IUPAC(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate
SMILESCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C51H60N3O2.C21H28IO4.2F6P/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;2*1-7(2,3,4,5)6/h9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;9-12,14-15H,5-8,13H2,1-4H3;;/q2*+1;2*-1
InChIKeyBPGCOASRHNQIQK-UHFFFAOYSA-N
MW1508.34 g/mol
LogP20.23
Rot. Bonds23

About (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate

(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate (PubChem CID 158011622) has the molecular formula C72H88F12IN3O6P2 and a molecular weight of 1508.34 g/mol. Its IUPAC name is (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate.

Molecular Properties

Compound Name(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate
PubChem CID158011622
Molecular FormulaC72H88F12IN3O6P2
Molecular Weight1508.34 g/mol
Exact Mass1507.50
IUPAC Name(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate
SMILESCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C51H60N3O2.C21H28IO4.2F6P/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;2*1-7(2,3,4,5)6/h9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;9-12,14-15H,5-8,13H2,1-4H3;;/q2*+1;2*-1
InChIKeyBPGCOASRHNQIQK-UHFFFAOYSA-N
XLogP20.23
TPSA64.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.34
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate with MolForge

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Related Compounds

[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123876101
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
CID 162062630
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
CID 174087811
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 76688098

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate?
The IUPAC name of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate (CID 158011622) is (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate.
What is the SMILES notation for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate?
The canonical SMILES for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate is CCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate?
The InChIKey is BPGCOASRHNQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N3O2.C21H28IO4.2F6P/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;2*1-7(2,3,4,5)6/h9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;9-12,14-15H,5-8,13H2,1-4H3;;/q2*+1;2*-1.
What are the key properties of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate?
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate has a molecular weight of 1508.34 g/mol, XLogP of 20.23, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate is sourced from PubChem (CID 158011622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).