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

C40H40N4O2 — CID 102382448

IUPAC4,4,5,5-tetramethyl-2-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide
SMILESCC1(C)N=C(c2ccc(-c3c4ccccc4cc4c(-c5ccc(C6=NC(C)(C)C(C)(C)[N+]6=O)cc5)cccc34)cc2)N([O-])C1(C)C
InChIInChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)27-20-16-25(17-21-27)30-14-11-15-32-33(30)24-29-12-9-10-13-31(29)34(32)26-18-22-28(23-19-26)36-42-38(3,4)40(7,8)44(36)46/h9-24H,1-8H3
InChIKeyHULFKKNCBDBSGG-UHFFFAOYSA-N
MW608.79 g/mol
LogP9.54
Rot. Bonds4

About 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

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 (PubChem CID 102382448) has the molecular formula C40H40N4O2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide
PubChem CID102382448
Molecular FormulaC40H40N4O2
Molecular Weight608.79 g/mol
Exact Mass608.32
IUPAC Name4,4,5,5-tetramethyl-2-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide
SMILESCC1(C)N=C(c2ccc(-c3c4ccccc4cc4c(-c5ccc(C6=NC(C)(C)C(C)(C)[N+]6=O)cc5)cccc34)cc2)N([O-])C1(C)C
InChIInChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)27-20-16-25(17-21-27)30-14-11-15-32-33(30)24-29-12-9-10-13-31(29)34(32)26-18-22-28(23-19-26)36-42-38(3,4)40(7,8)44(36)46/h9-24H,1-8H3
InChIKeyHULFKKNCBDBSGG-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'}

Analyze 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 with MolForge

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Related Compounds

9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
10-naphthalen-2-yl-1-(4-phenylphenyl)anthracene
CID 173141630
9-phenyl-3-[4-(10-phenylanthracen-1-yl)phenyl]carbazole
CID 141374936
3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine
CID 89177965
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
9-naphthalen-1-yl-10-[7-[8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 172546641
9-[8-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837308
9-[8-(4-methylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837262
9-(4-methylphenyl)-10-[8-(4-phenylphenyl)naphthalen-2-yl]anthracene
CID 144837228
21,21-dimethyl-16-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724892
21,21-dimethyl-16-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)N=C(c2ccc(-c3c4ccccc4cc4c(-c5ccc(C6=NC(C)(C)C(C)(C)[N+]6=O)cc5)cccc34)cc2)N([O-])C1(C)C.
What is the InChIKey of 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?
The InChIKey is HULFKKNCBDBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O2/c1-37(2)39(5,6)43(45)35(41-37)27-20-16-25(17-21-27)30-14-11-15-32-33(30)24-29-12-9-10-13-31(29)34(32)26-18-22-28(23-19-26)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-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide?
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 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-[4-[10-[4-(4,4,5,5-tetramethyl-1-oxidoimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium 1-oxide is sourced from PubChem (CID 102382448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).