1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium

C57H48N4+2 — CID 164703672

IUPAC1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium
SMILESCc1cc(C)c(-c2cccc(-n3c[n+](C4([n+]5cn(-c6cccc(-c7c(C)cc(C)cc7C)c6)c6ccccc65)c5ccccc5-c5ccccc54)c4ccccc43)c2)c(C)c1
InChIInChI=1S/C57H48N4/c1-37-29-39(3)55(40(4)30-37)43-17-15-19-45(33-43)58-35-60(53-27-13-11-25-51(53)58)57(49-23-9-7-21-47(49)48-22-8-10-24-50(48)57)61-36-59(52-26-12-14-28-54(52)61)46-20-16-18-44(34-46)56-41(5)31-38(2)32-42(56)6/h7-36H,1-6H3/q+2
InChIKeyYZUMBHAMNZAUPY-UHFFFAOYSA-N
MW789.04 g/mol
LogP12.61
Rot. Bonds6

About 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium

1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium (PubChem CID 164703672) has the molecular formula C57H48N4+2 and a molecular weight of 789.04 g/mol. Its IUPAC name is 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium
PubChem CID164703672
Molecular FormulaC57H48N4+2
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Name1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium
SMILESCc1cc(C)c(-c2cccc(-n3c[n+](C4([n+]5cn(-c6cccc(-c7c(C)cc(C)cc7C)c6)c6ccccc65)c5ccccc5-c5ccccc54)c4ccccc43)c2)c(C)c1
InChIInChI=1S/C57H48N4/c1-37-29-39(3)55(40(4)30-37)43-17-15-19-45(33-43)58-35-60(53-27-13-11-25-51(53)58)57(49-23-9-7-21-47(49)48-22-8-10-24-50(48)57)61-36-59(52-26-12-14-28-54(52)61)46-20-16-18-44(34-46)56-41(5)31-38(2)32-42(56)6/h7-36H,1-6H3/q+2
InChIKeyYZUMBHAMNZAUPY-UHFFFAOYSA-N
XLogP12.61
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-2-(2,4,6-trimethylphenyl)fluorene
CID 176635457
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
CID 139240229
1',3'-dimethyl-9,9'-spirobi[fluorene]
CID 169054935
1-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,3-diphenylphosphirene
CID 101269053
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 146179751
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
2-[9,9-dimethyl-7-(3-naphthalen-1-ylphenyl)fluoren-2-yl]-7-[9,9-dimethyl-7-[3-(2,4,6-trimethylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881037
2-(3-methoxyphenyl)-1,3,5-trimethylbenzene
CID 66916575
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
[4-[4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-3-methylphenyl]-3,5-dimethylphenyl]-trimethylsilane
CID 176787499
1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
CID 102365274

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium?
The IUPAC name of 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium (CID 164703672) is 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium.
What is the SMILES notation for 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium?
The canonical SMILES for 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium is Cc1cc(C)c(-c2cccc(-n3c[n+](C4([n+]5cn(-c6cccc(-c7c(C)cc(C)cc7C)c6)c6ccccc65)c5ccccc5-c5ccccc54)c4ccccc43)c2)c(C)c1.
What is the InChIKey of 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium?
The InChIKey is YZUMBHAMNZAUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4/c1-37-29-39(3)55(40(4)30-37)43-17-15-19-45(33-43)58-35-60(53-27-13-11-25-51(53)58)57(49-23-9-7-21-47(49)48-22-8-10-24-50(48)57)61-36-59(52-26-12-14-28-54(52)61)46-20-16-18-44(34-46)56-41(5)31-38(2)32-42(56)6/h7-36H,1-6H3/q+2.
What are the key properties of 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium?
1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium has a molecular weight of 789.04 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium is sourced from PubChem (CID 164703672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).