2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

C49H39N6O+ — CID 136568635

IUPAC2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
SMILESCCN1/C(=C/C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3ccc4ccccc4n3)cc21
InChIInChI=1S/C49H39N6O/c1-3-52-44-32-35(40-29-26-34-16-11-12-21-39(34)50-40)27-30-42(44)54(37-17-7-5-8-18-37)47(52)24-15-25-48-53(4-2)45-33-36(49-51-41-22-13-14-23-46(41)56-49)28-31-43(45)55(48)38-19-9-6-10-20-38/h5-33H,3-4H2,1-2H3/q+1
InChIKeyNQTPWQGJVWAXDW-UHFFFAOYSA-N
MW727.89 g/mol
LogP11.49
Rot. Bonds8

About 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (PubChem CID 136568635) has the molecular formula C49H39N6O+ and a molecular weight of 727.89 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
PubChem CID136568635
Molecular FormulaC49H39N6O+
Molecular Weight727.89 g/mol
Exact Mass727.32
IUPAC Name2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
SMILESCCN1/C(=C/C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3ccc4ccccc4n3)cc21
InChIInChI=1S/C49H39N6O/c1-3-52-44-32-35(40-29-26-34-16-11-12-21-39(34)50-40)27-30-42(44)54(37-17-7-5-8-18-37)47(52)24-15-25-48-53(4-2)45-33-36(49-51-41-22-13-14-23-46(41)56-49)28-31-43(45)55(48)38-19-9-6-10-20-38/h5-33H,3-4H2,1-2H3/q+1
InChIKeyNQTPWQGJVWAXDW-UHFFFAOYSA-N
XLogP11.49
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
CID 5172434
2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568734
2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
CID 4117651
2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 88893014
N-[(E)-2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51349692
3-[(2E)-6-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 136568748
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[6-(1,3-benzoxazol-2-yl)-9-(3-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 155366415
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-2-ylphenyl)carbazole
CID 118067290
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (CID 136568635) is 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is CCN1/C(=C/C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3ccc4ccccc4n3)cc21.
What is the InChIKey of 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?
The InChIKey is NQTPWQGJVWAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N6O/c1-3-52-44-32-35(40-29-26-34-16-11-12-21-39(34)50-40)27-30-42(44)54(37-17-7-5-8-18-37)47(52)24-15-25-48-53(4-2)45-33-36(49-51-41-22-13-14-23-46(41)56-49)28-31-43(45)55(48)38-19-9-6-10-20-38/h5-33H,3-4H2,1-2H3/q+1.
What are the key properties of 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?
2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole has a molecular weight of 727.89 g/mol, XLogP of 11.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 136568635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).