4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide

C40H40N4O2 — CID 101226672

IUPAC4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide
SMILESCC1(C)N=C(c2ccc(-c3c4ccccc4c(-c4cccc(C5=NC(C)(C)C(C)(C)[N+]5=O)c4)c4ccccc34)cc2)N([O-])C1(C)C
InChIInChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)26-22-20-25(21-23-26)33-29-16-9-11-18-31(29)34(32-19-12-10-17-30(32)33)27-14-13-15-28(24-27)36-42-38(3,4)40(7,8)44(36)46/h9-24H,1-8H3
InChIKeyHAYYBHJCEKNKSD-UHFFFAOYSA-N
MW608.79 g/mol
LogP9.54
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide

4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide (PubChem CID 101226672) has the molecular formula C40H40N4O2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide
PubChem CID101226672
Molecular FormulaC40H40N4O2
Molecular Weight608.79 g/mol
Exact Mass608.32
IUPAC Name4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide
SMILESCC1(C)N=C(c2ccc(-c3c4ccccc4c(-c4cccc(C5=NC(C)(C)C(C)(C)[N+]5=O)c4)c4ccccc34)cc2)N([O-])C1(C)C
InChIInChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)26-22-20-25(21-23-26)33-29-16-9-11-18-31(29)34(32-19-12-10-17-30(32)33)27-14-13-15-28(24-27)36-42-38(3,4)40(7,8)44(36)46/h9-24H,1-8H3
InChIKeyHAYYBHJCEKNKSD-UHFFFAOYSA-N
XLogP9.54
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide
CID 102382448
10-phenyl-5-[3-(10-phenylanthracen-9-yl)phenyl]benzo[g]quinoline
CID 59184028
10-phenyl-5-[3-(10-phenylbenzo[g]quinolin-5-yl)phenyl]benzo[g]quinoline
CID 59183400
9-(3-phenylphenyl)-10-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557543
4,4,5,5-tetramethyl-1-phenyl-2-[4-[3-(4-phenylphenyl)-5-[4-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]imidazole
CID 135250550
3-(10-naphthalen-2-ylanthracen-9-yl)-5-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)pyridine
CID 135249636
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
5,5-dimethyl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4H-1,3-oxazole
CID 135249621
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
9-phenyl-10-[3-[2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]anthracene
CID 58711316
[4-[10-[3,5-bis[10-(4-trimethylsilylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-trimethylsilane
CID 58722457

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide (CID 101226672) is 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide is CC1(C)N=C(c2ccc(-c3c4ccccc4c(-c4cccc(C5=NC(C)(C)C(C)(C)[N+]5=O)c4)c4ccccc34)cc2)N([O-])C1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide?
The InChIKey is HAYYBHJCEKNKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)26-22-20-25(21-23-26)33-29-16-9-11-18-31(29)34(32-19-12-10-17-30(32)33)27-14-13-15-28(24-27)36-42-38(3,4)40(7,8)44(36)46/h9-24H,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide?
4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide has a molecular weight of 608.79 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]imidazol-1-ium 1-oxide is sourced from PubChem (CID 101226672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).