3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C58H44N4O2+2 — CID 123388234

IUPAC3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCCC1C[n+]2c(-c3c4ccccc4c(-c4ccc5cccc6c5[n+]4C(CC)O6)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)ccc3cccc(c32)O1
InChIInChI=1S/C58H44N4O2/c1-3-42-35-60-49(32-29-37-14-12-22-51(63-42)56(37)60)54-43-18-8-9-19-44(43)55(50-33-30-38-15-13-23-52-57(38)62(50)53(4-2)64-52)46-34-40(28-31-45(46)54)36-24-26-39(27-25-36)58-59-47-20-10-11-21-48(47)61(58)41-16-6-5-7-17-41/h5-34,42,53H,3-4,35H2,1-2H3/q+2
InChIKeyNCYQUDXIAKKGCW-UHFFFAOYSA-N
MW829.02 g/mol
LogP13.35
Rot. Bonds7

About 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 123388234) has the molecular formula C58H44N4O2+2 and a molecular weight of 829.02 g/mol. Its IUPAC name is 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID123388234
Molecular FormulaC58H44N4O2+2
Molecular Weight829.02 g/mol
Exact Mass828.35
IUPAC Name3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCCC1C[n+]2c(-c3c4ccccc4c(-c4ccc5cccc6c5[n+]4C(CC)O6)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)ccc3cccc(c32)O1
InChIInChI=1S/C58H44N4O2/c1-3-42-35-60-49(32-29-37-14-12-22-51(63-42)56(37)60)54-43-18-8-9-19-44(43)55(50-33-30-38-15-13-23-52-57(38)62(50)53(4-2)64-52)46-34-40(28-31-45(46)54)36-24-26-39(27-25-36)58-59-47-20-10-11-21-48(47)61(58)41-16-6-5-7-17-41/h5-34,42,53H,3-4,35H2,1-2H3/q+2
InChIKeyNCYQUDXIAKKGCW-UHFFFAOYSA-N
XLogP13.35
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.02
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 123388234) is 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CCC1C[n+]2c(-c3c4ccccc4c(-c4ccc5cccc6c5[n+]4C(CC)O6)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)ccc3cccc(c32)O1.
What is the InChIKey of 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is NCYQUDXIAKKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4O2/c1-3-42-35-60-49(32-29-37-14-12-22-51(63-42)56(37)60)54-43-18-8-9-19-44(43)55(50-33-30-38-15-13-23-52-57(38)62(50)53(4-2)64-52)46-34-40(28-31-45(46)54)36-24-26-39(27-25-36)58-59-47-20-10-11-21-48(47)61(58)41-16-6-5-7-17-41/h5-34,42,53H,3-4,35H2,1-2H3/q+2.
What are the key properties of 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 829.02 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 123388234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).