(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole

C35H29N4O2+ — CID 11973125

IUPAC(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole
SMILESCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2C)c2ccccc2n4C)Oc2cc3c(cc21)c1ccccc1n3C
InChIInChI=1S/C35H29N4O2/c1-36-26-14-10-8-12-22(26)24-18-30-32(20-28(24)36)40-34(38(30)3)16-6-5-7-17-35-39(4)31-19-25-23-13-9-11-15-27(23)37(2)29(25)21-33(31)41-35/h5-21H,1-4H3/q+1
InChIKeyWXMZXPBZYDKJDR-UHFFFAOYSA-N
MW537.64 g/mol
LogP7.49
Rot. Bonds3

About (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole

(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole (PubChem CID 11973125) has the molecular formula C35H29N4O2+ and a molecular weight of 537.64 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole
PubChem CID11973125
Molecular FormulaC35H29N4O2+
Molecular Weight537.64 g/mol
Exact Mass537.23
IUPAC Name(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole
SMILESCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2C)c2ccccc2n4C)Oc2cc3c(cc21)c1ccccc1n3C
InChIInChI=1S/C35H29N4O2/c1-36-26-14-10-8-12-22(26)24-18-30-32(20-28(24)36)40-34(38(30)3)16-6-5-7-17-35-39(4)31-19-25-23-13-9-11-15-27(23)37(2)29(25)21-33(31)41-35/h5-21H,1-4H3/q+1
InChIKeyWXMZXPBZYDKJDR-UHFFFAOYSA-N
XLogP7.49
TPSA39.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole?
The IUPAC name of (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole (CID 11973125) is (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole.
What is the SMILES notation for (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole?
The canonical SMILES for (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole is CN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2C)c2ccccc2n4C)Oc2cc3c(cc21)c1ccccc1n3C.
What is the InChIKey of (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole?
The InChIKey is WXMZXPBZYDKJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N4O2/c1-36-26-14-10-8-12-22(26)24-18-30-32(20-28(24)36)40-34(38(30)3)16-6-5-7-17-35-39(4)31-19-25-23-13-9-11-15-27(23)37(2)29(25)21-33(31)41-35/h5-21H,1-4H3/q+1.
What are the key properties of (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole?
(2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole has a molecular weight of 537.64 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-5-(3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl)penta-2,4-dienylidene]-3,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole is sourced from PubChem (CID 11973125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).