7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium

C59H53N2+ — CID 155124353

IUPAC7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium
SMILESCc1cc(C(C)c2ccccc2)c(-n2c[n+](-c3c(C(C)c4ccccc4)cc(C)cc3C(C)c3ccccc3)c3c2-c2cccc4cccc-3c24)c(C(C)c2ccccc2)c1
InChIInChI=1S/C59H53N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-37,40-43H,1-6H3/q+1
InChIKeyRZFQFKRBVDVPTR-UHFFFAOYSA-N
MW790.09 g/mol
LogP14.78
Rot. Bonds10

About 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium

7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium (PubChem CID 155124353) has the molecular formula C59H53N2+ and a molecular weight of 790.09 g/mol. Its IUPAC name is 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium.

Molecular Properties

Compound Name7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium
PubChem CID155124353
Molecular FormulaC59H53N2+
Molecular Weight790.09 g/mol
Exact Mass789.42
IUPAC Name7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium
SMILESCc1cc(C(C)c2ccccc2)c(-n2c[n+](-c3c(C(C)c4ccccc4)cc(C)cc3C(C)c3ccccc3)c3c2-c2cccc4cccc-3c24)c(C(C)c2ccccc2)c1
InChIInChI=1S/C59H53N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-37,40-43H,1-6H3/q+1
InChIKeyRZFQFKRBVDVPTR-UHFFFAOYSA-N
XLogP14.78
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.09
LogP ≤ 514.78
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[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The IUPAC name of 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium (CID 155124353) is 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium.
What is the SMILES notation for 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The canonical SMILES for 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium is Cc1cc(C(C)c2ccccc2)c(-n2c[n+](-c3c(C(C)c4ccccc4)cc(C)cc3C(C)c3ccccc3)c3c2-c2cccc4cccc-3c24)c(C(C)c2ccccc2)c1.
What is the InChIKey of 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The InChIKey is RZFQFKRBVDVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-37,40-43H,1-6H3/q+1.
What are the key properties of 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium has a molecular weight of 790.09 g/mol, XLogP of 14.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]acenaphthyleno[1,2-d]imidazol-9-ium is sourced from PubChem (CID 155124353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).