7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride

C75H85ClN2 — CID 155124334

IUPAC7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride
SMILESCCc1cc(CC)cc(C(C)c2cc(C)cc(C(C)c3cc(CC)cc(CC)c3)c2-n2c[n+](-c3c(C(C)c4cc(CC)cc(CC)c4)cc(C)cc3C(C)c3cc(CC)cc(CC)c3)c3c2-c2cccc4cccc-3c24)c1.[Cl-]
InChIInChI=1S/C75H85N2.ClH/c1-15-52-33-53(16-2)38-61(37-52)48(11)67-29-46(9)30-68(49(12)62-39-54(17-3)34-55(18-4)40-62)72(67)76-45-77(75-66-28-24-26-60-25-23-27-65(71(60)66)74(75)76)73-69(50(13)63-41-56(19-5)35-57(20-6)42-63)31-47(10)32-70(73)51(14)64-43-58(21-7)36-59(22-8)44-64;/h23-45,48-51H,15-22H2,1-14H3;1H/q+1;/p-1
InChIKeyBKCFBJNBGLTLOW-UHFFFAOYSA-M
MW1049.97 g/mol
LogP16.28
Rot. Bonds18

About 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride

7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride (PubChem CID 155124334) has the molecular formula C75H85ClN2 and a molecular weight of 1049.97 g/mol. Its IUPAC name is 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride.

Molecular Properties

Compound Name7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride
PubChem CID155124334
Molecular FormulaC75H85ClN2
Molecular Weight1049.97 g/mol
Exact Mass1048.64
IUPAC Name7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride
SMILESCCc1cc(CC)cc(C(C)c2cc(C)cc(C(C)c3cc(CC)cc(CC)c3)c2-n2c[n+](-c3c(C(C)c4cc(CC)cc(CC)c4)cc(C)cc3C(C)c3cc(CC)cc(CC)c3)c3c2-c2cccc4cccc-3c24)c1.[Cl-]
InChIInChI=1S/C75H85N2.ClH/c1-15-52-33-53(16-2)38-61(37-52)48(11)67-29-46(9)30-68(49(12)62-39-54(17-3)34-55(18-4)40-62)72(67)76-45-77(75-66-28-24-26-60-25-23-27-65(71(60)66)74(75)76)73-69(50(13)63-41-56(19-5)35-57(20-6)42-63)31-47(10)32-70(73)51(14)64-43-58(21-7)36-59(22-8)44-64;/h23-45,48-51H,15-22H2,1-14H3;1H/q+1;/p-1
InChIKeyBKCFBJNBGLTLOW-UHFFFAOYSA-M
XLogP16.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.97
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride?
The IUPAC name of 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride (CID 155124334) is 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride.
What is the SMILES notation for 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride?
The canonical SMILES for 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride is CCc1cc(CC)cc(C(C)c2cc(C)cc(C(C)c3cc(CC)cc(CC)c3)c2-n2c[n+](-c3c(C(C)c4cc(CC)cc(CC)c4)cc(C)cc3C(C)c3cc(CC)cc(CC)c3)c3c2-c2cccc4cccc-3c24)c1.[Cl-].
What is the InChIKey of 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride?
The InChIKey is BKCFBJNBGLTLOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C75H85N2.ClH/c1-15-52-33-53(16-2)38-61(37-52)48(11)67-29-46(9)30-68(49(12)62-39-54(17-3)34-55(18-4)40-62)72(67)76-45-77(75-66-28-24-26-60-25-23-27-65(71(60)66)74(75)76)73-69(50(13)63-41-56(19-5)35-57(20-6)42-63)31-47(10)32-70(73)51(14)64-43-58(21-7)36-59(22-8)44-64;/h23-45,48-51H,15-22H2,1-14H3;1H/q+1;/p-1.
What are the key properties of 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride?
7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride has a molecular weight of 1049.97 g/mol, XLogP of 16.28, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[2,6-bis[1-(3,5-diethylphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium chloride is sourced from PubChem (CID 155124334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).